N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one

C164H162ClN11O14 — CID 161427811

About N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one

N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one (PubChem CID 161427811) has the molecular formula C164H162ClN11O14 and a molecular weight of 2546.62 g/mol. Its IUPAC name is N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one.

Molecular Properties

• Compound Name: N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
• PubChem CID: 161427811
• Molecular Formula: C164H162ClN11O14
• Molecular Weight: 2546.62 g/mol
• Exact Mass: 2544.20
• IUPAC Name: N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
• SMILES: C1=CC(=Cc2ccnc(-c3cc(C=C4C=CC=C4)ccn3)c2)C=C1.CC(CC(=O)Nc1ccc(C(c2ccc(NC(=O)CC(C)=C3C=CC=C3)cc2)c2ccc(NC(=O)CC(C)=C3C=CC=C3)cc2)cc1)=C1C=CC=C1.CCCCc1nc(C=C2C=CC=C2)c(Cl)[nH]1.CCN(CC)c1ccc(C(=C2C=CC=C2)c2ccc(N(CC)CC)cc2)cc1.COc1cc(C2Oc3cc(C4Oc5cccc(O)c5C(=C5C=CC=C5)C4C)ccc3OC2CO)ccc1O.Cn1ccnc1C=C1C=CC=C1.O=C1OC([C@H](O)CO)C(=C2\C=CCC2)/C1=C1/C=CCC1
• InChI: InChI=1S/C46H43N3O3.C31H28O7.C26H32N2.C22H16N2.C16H18O4.C13H15ClN2.C10H10N2/c1-31(34-10-4-5-11-34)28-43(50)47-40-22-16-37(17-23-40)46(38-18-24-41(25-19-38)48-44(51)29-32(2)35-12-6-7-13-35)39-20-26-42(27-21-39)49-45(52)30-33(3)36-14-8-9-15-36;1-17-28(18-6-3-4-7-18)29-22(34)8-5-9-24(29)37-30(17)19-11-13-23-26(15-19)38-31(27(16-32)36-23)20-10-12-21(33)25(14-20)35-2;1-5-27(6-2)24-17-13-22(14-18-24)26(21-11-9-10-12-21)23-15-19-25(20-16-23)28(7-3)8-4;1-2-6-17(5-1)13-19-9-11-23-21(15-19)22-16-20(10-12-24-22)14-18-7-3-4-8-18;17-9-12(18)15-13(10-5-1-2-6-10)14(16(19)20-15)11-7-3-4-8-11;1-2-3-8-12-15-11(13(14)16-12)9-10-6-4-5-7-10;1-12-7-6-11-10(12)8-9-4-2-3-5-9/h4-27,46H,28-30H2,1-3H3,(H,47,50)(H,48,51)(H,49,52);3-15,17,27,30-34H,16H2,1-2H3;9-20H,5-8H2,1-4H3;1-16H;1,3,5,7,12,15,17-18H,2,4,6,8-9H2;4-7,9H,2-3,8H2,1H3,(H,15,16);2-8H,1H3/b;;;;13-10+,14-11+;;/t;;;;12-,15?;;/m....1../s1
• InChIKey: VXPIRMKDKMCBJB-LXEVSXDPSA-N
• XLogP: 34.68
• TPSA: 330.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2546.62
LogP ≤ 5	34.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?

The IUPAC name of N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one (CID 161427811) is N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one.

What is the SMILES notation for N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?

The canonical SMILES for N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one is C1=CC(=Cc2ccnc(-c3cc(C=C4C=CC=C4)ccn3)c2)C=C1.CC(CC(=O)Nc1ccc(C(c2ccc(NC(=O)CC(C)=C3C=CC=C3)cc2)c2ccc(NC(=O)CC(C)=C3C=CC=C3)cc2)cc1)=C1C=CC=C1.CCCCc1nc(C=C2C=CC=C2)c(Cl)[nH]1.CCN(CC)c1ccc(C(=C2C=CC=C2)c2ccc(N(CC)CC)cc2)cc1.COc1cc(C2Oc3cc(C4Oc5cccc(O)c5C(=C5C=CC=C5)C4C)ccc3OC2CO)ccc1O.Cn1ccnc1C=C1C=CC=C1.O=C1OC([C@H](O)CO)C(=C2\C=CCC2)/C1=C1/C=CCC1.

What is the InChIKey of N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?

The InChIKey is VXPIRMKDKMCBJB-LXEVSXDPSA-N. The full InChI is InChI=1S/C46H43N3O3.C31H28O7.C26H32N2.C22H16N2.C16H18O4.C13H15ClN2.C10H10N2/c1-31(34-10-4-5-11-34)28-43(50)47-40-22-16-37(17-23-40)46(38-18-24-41(25-19-38)48-44(51)29-32(2)35-12-6-7-13-35)39-20-26-42(27-21-39)49-45(52)30-33(3)36-14-8-9-15-36;1-17-28(18-6-3-4-7-18)29-22(34)8-5-9-24(29)37-30(17)19-11-13-23-26(15-19)38-31(27(16-32)36-23)20-10-12-21(33)25(14-20)35-2;1-5-27(6-2)24-17-13-22(14-18-24)26(21-11-9-10-12-21)23-15-19-25(20-16-23)28(7-3)8-4;1-2-6-17(5-1)13-19-9-11-23-21(15-19)22-16-20(10-12-24-22)14-18-7-3-4-8-18;17-9-12(18)15-13(10-5-1-2-6-10)14(16(19)20-15)11-7-3-4-8-11;1-2-3-8-12-15-11(13(14)16-12)9-10-6-4-5-7-10;1-12-7-6-11-10(12)8-9-4-2-3-5-9/h4-27,46H,28-30H2,1-3H3,(H,47,50)(H,48,51)(H,49,52);3-15,17,27,30-34H,16H2,1-2H3;9-20H,5-8H2,1-4H3;1-16H;1,3,5,7,12,15,17-18H,2,4,6,8-9H2;4-7,9H,2-3,8H2,1H3,(H,15,16);2-8H,1H3/b;;;;13-10+,14-11+;;/t;;;;12-,15?;;/m....1../s1.

What are the key properties of N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one?

N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one has a molecular weight of 2546.62 g/mol, XLogP of 34.68, 34 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis[4-(3-cyclopenta-2,4-dien-1-ylidenebutanoylamino)phenyl]methyl]phenyl]-3-cyclopenta-2,4-dien-1-ylidenebutanamide;2-butyl-5-chloro-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-1H-imidazole;4-[cyclopenta-2,4-dien-1-ylidene-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;4-cyclopenta-2,4-dien-1-ylidene-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methyl-2,3-dihydrochromen-5-ol;4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-[4-(cyclopenta-2,4-dien-1-ylidenemethyl)-2-pyridinyl]pyridine;2-(cyclopenta-2,4-dien-1-ylidenemethyl)-1-methylimidazole;(3Z,4Z)-3,4-di(cyclopent-2-en-1-ylidene)-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one is sourced from PubChem (CID 161427811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).