acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene

C62H87Cl3N4O4 — CID 145355663

IUPACacetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene
SMILESC#C.C/C=C(\C)CC.C=C1CC(c2cc(C(=O)OC)ccn2)N(C)C=C1CN1CCC(c2cc(C)cc(Cl)c2)CC1.CCCC.CCCC(CCC(C)C)c1cc(Cl)cc(Cl)c1.CCc1cc(C(=O)O)ccn1
InChIInChI=1S/C27H32ClN3O2.C15H22Cl2.C8H9NO2.C6H12.C4H10.C2H2/c1-18-11-22(14-24(28)12-18)20-6-9-31(10-7-20)17-23-16-30(3)26(13-19(23)2)25-15-21(5-8-29-25)27(32)33-4;1-4-5-12(7-6-11(2)3)13-8-14(16)10-15(17)9-13;1-2-7-5-6(8(10)11)3-4-9-7;1-4-6(3)5-2;1-3-4-2;1-2/h5,8,11-12,14-16,20,26H,2,6-7,9-10,13,17H2,1,3-4H3;8-12H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,10,11);4H,5H2,1-3H3;3-4H2,1-2H3;1-2H/b;;;6-4+;;
InChIKeyFKXFZBSZLGIPTQ-IXZYVLMNSA-N
MW1058.76 g/mol
LogP17.60
Rot. Bonds15

About acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene

acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene (PubChem CID 145355663) has the molecular formula C62H87Cl3N4O4 and a molecular weight of 1058.76 g/mol. Its IUPAC name is acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene.

Molecular Properties

Compound Nameacetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene
PubChem CID145355663
Molecular FormulaC62H87Cl3N4O4
Molecular Weight1058.76 g/mol
Exact Mass1056.58
IUPAC Nameacetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene
SMILESC#C.C/C=C(\C)CC.C=C1CC(c2cc(C(=O)OC)ccn2)N(C)C=C1CN1CCC(c2cc(C)cc(Cl)c2)CC1.CCCC.CCCC(CCC(C)C)c1cc(Cl)cc(Cl)c1.CCc1cc(C(=O)O)ccn1
InChIInChI=1S/C27H32ClN3O2.C15H22Cl2.C8H9NO2.C6H12.C4H10.C2H2/c1-18-11-22(14-24(28)12-18)20-6-9-31(10-7-20)17-23-16-30(3)26(13-19(23)2)25-15-21(5-8-29-25)27(32)33-4;1-4-5-12(7-6-11(2)3)13-8-14(16)10-15(17)9-13;1-2-7-5-6(8(10)11)3-4-9-7;1-4-6(3)5-2;1-3-4-2;1-2/h5,8,11-12,14-16,20,26H,2,6-7,9-10,13,17H2,1,3-4H3;8-12H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,10,11);4H,5H2,1-3H3;3-4H2,1-2H3;1-2H/b;;;6-4+;;
InChIKeyFKXFZBSZLGIPTQ-IXZYVLMNSA-N
XLogP17.60
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.76
LogP ≤ 517.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene with MolForge

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Related Compounds

Methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
CID 90819432
Ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
CID 89474506
2-[[4-[(3-Chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
CID 89474509
2-[[4-[(3-Chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid
CID 89474576
Methyl 2-(2,4-dichlorophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 89594036
methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate
CID 130361463
formyl 2-[4-(2-chlorophenyl)-2-[(Z)-2-hydroxy-2-pyridin-4-ylethenyl]-3-pyridinyl]benzoate
CID 141623449
butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
CID 145355598
1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate
CID 145355649
acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate
CID 145355687
acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate
CID 145355711
1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate
CID 145355811

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene?
The IUPAC name of acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene (CID 145355663) is acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene.
What is the SMILES notation for acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene?
The canonical SMILES for acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene is C#C.C/C=C(\C)CC.C=C1CC(c2cc(C(=O)OC)ccn2)N(C)C=C1CN1CCC(c2cc(C)cc(Cl)c2)CC1.CCCC.CCCC(CCC(C)C)c1cc(Cl)cc(Cl)c1.CCc1cc(C(=O)O)ccn1.
What is the InChIKey of acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene?
The InChIKey is FKXFZBSZLGIPTQ-IXZYVLMNSA-N. The full InChI is InChI=1S/C27H32ClN3O2.C15H22Cl2.C8H9NO2.C6H12.C4H10.C2H2/c1-18-11-22(14-24(28)12-18)20-6-9-31(10-7-20)17-23-16-30(3)26(13-19(23)2)25-15-21(5-8-29-25)27(32)33-4;1-4-5-12(7-6-11(2)3)13-8-14(16)10-15(17)9-13;1-2-7-5-6(8(10)11)3-4-9-7;1-4-6(3)5-2;1-3-4-2;1-2/h5,8,11-12,14-16,20,26H,2,6-7,9-10,13,17H2,1,3-4H3;8-12H,4-7H2,1-3H3;3-5H,2H2,1H3,(H,10,11);4H,5H2,1-3H3;3-4H2,1-2H3;1-2H/b;;;6-4+;;.
What are the key properties of acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene?
acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene has a molecular weight of 1058.76 g/mol, XLogP of 17.60, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;1,3-dichloro-5-(7-methyloctan-4-yl)benzene;2-ethylpyridine-4-carboxylic acid;methyl 2-[5-[[4-(3-chloro-5-methylphenyl)piperidin-1-yl]methyl]-1-methyl-4-methylidene-2,3-dihydropyridin-2-yl]pyridine-4-carboxylate;(E)-3-methylpent-2-ene is sourced from PubChem (CID 145355663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).