2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate

C82H94Cl4N8O21 — CID 160954276

About 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate (PubChem CID 160954276) has the molecular formula C82H94Cl4N8O21 and a molecular weight of 1669.50 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate.

Molecular Properties

• Compound Name: 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
• PubChem CID: 160954276
• Molecular Formula: C82H94Cl4N8O21
• Molecular Weight: 1669.50 g/mol
• Exact Mass: 1666.53
• IUPAC Name: 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
• SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.C=C(CC)C(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)c(Cl)c1Cl.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(OC(=O)[C@H](C)O)cc32)c1C
• InChI: InChI=1S/C44H50Cl2N4O12.C25H32N4O5.C13H12Cl2O4/c1-10-22(4)39(52)29-14-16-34(38(46)37(29)45)58-21-35(51)59-25(7)42(55)60-26(8)43(56)61-27(9)44(57)62-28-13-15-32-30(19-28)31(40(53)49-32)20-33-23(5)36(24(6)48-33)41(54)47-17-18-50(11-2)12-3;1-6-29(7-2)11-10-26-24(32)22-14(3)21(27-15(22)4)13-19-18-12-17(34-25(33)16(5)30)8-9-20(18)28-23(19)31;1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h13-16,19-20,25-27,48H,4,10-12,17-18,21H2,1-3,5-9H3,(H,47,54)(H,49,53);8-9,12-13,16,27,30H,6-7,10-11H2,1-5H3,(H,26,32)(H,28,31);4-5H,2-3,6H2,1H3,(H,16,17)/b31-20-;19-13+;/t25-,26-,27-;16-;/m00./s1
• InChIKey: SWECHXCKQVPXIN-OPGCSIAOSA-N
• XLogP: 12.52
• TPSA: 396.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.50
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

The IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate (CID 160954276) is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate.

What is the SMILES notation for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

The canonical SMILES for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate is C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.C=C(CC)C(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)c(Cl)c1Cl.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(OC(=O)[C@H](C)O)cc32)c1C.

What is the InChIKey of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

The InChIKey is SWECHXCKQVPXIN-OPGCSIAOSA-N. The full InChI is InChI=1S/C44H50Cl2N4O12.C25H32N4O5.C13H12Cl2O4/c1-10-22(4)39(52)29-14-16-34(38(46)37(29)45)58-21-35(51)59-25(7)42(55)60-26(8)43(56)61-27(9)44(57)62-28-13-15-32-30(19-28)31(40(53)49-32)20-33-23(5)36(24(6)48-33)41(54)47-17-18-50(11-2)12-3;1-6-29(7-2)11-10-26-24(32)22-14(3)21(27-15(22)4)13-19-18-12-17(34-25(33)16(5)30)8-9-20(18)28-23(19)31;1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h13-16,19-20,25-27,48H,4,10-12,17-18,21H2,1-3,5-9H3,(H,47,54)(H,49,53);8-9,12-13,16,27,30H,6-7,10-11H2,1-5H3,(H,26,32)(H,28,31);4-5H,2-3,6H2,1H3,(H,16,17)/b31-20-;19-13+;/t25-,26-,27-;16-;/m00./s1.

What are the key properties of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate has a molecular weight of 1669.50 g/mol, XLogP of 12.52, 35 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;[(3E)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate is sourced from PubChem (CID 160954276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).