[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate

C30H28Cl2N2O5 — CID 90193502

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNc3cccc(O)c3C)cc2)cc1OC
InChIInChI=1S/C30H28Cl2N2O5/c1-18-25(5-4-6-26(18)35)34-15-19-7-9-20(10-8-19)30(36)39-28(14-22-23(31)16-33-17-24(22)32)21-11-12-27(37-2)29(13-21)38-3/h4-13,16-17,28,34-35H,14-15H2,1-3H3/t28-/m0/s1
InChIKeyGTXHQJDAWPXBER-NDEPHWFRSA-N
MW567.47 g/mol
LogP7.17
Rot. Bonds10

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate (PubChem CID 90193502) has the molecular formula C30H28Cl2N2O5 and a molecular weight of 567.47 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
PubChem CID90193502
Molecular FormulaC30H28Cl2N2O5
Molecular Weight567.47 g/mol
Exact Mass566.14
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNc3cccc(O)c3C)cc2)cc1OC
InChIInChI=1S/C30H28Cl2N2O5/c1-18-25(5-4-6-26(18)35)34-15-19-7-9-20(10-8-19)30(36)39-28(14-22-23(31)16-33-17-24(22)32)21-11-12-27(37-2)29(13-21)38-3/h4-13,16-17,28,34-35H,14-15H2,1-3H3/t28-/m0/s1
InChIKeyGTXHQJDAWPXBER-NDEPHWFRSA-N
XLogP7.17
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-(difluoromethyl)anilino]methyl]benzoate
CID 90193501
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(2-chloro-5-hydroxyanilino)methyl]benzoate hydroxide
CID 161408682
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
CID 141230430
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186580
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate
CID 140788338
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134280002
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide
CID 162327854
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-hydroxyanilino]methyl]benzoate
CID 90193561
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 118565475
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 118565608

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate (CID 90193502) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNc3cccc(O)c3C)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate?
The InChIKey is GTXHQJDAWPXBER-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28Cl2N2O5/c1-18-25(5-4-6-26(18)35)34-15-19-7-9-20(10-8-19)30(36)39-28(14-22-23(31)16-33-17-24(22)32)21-11-12-27(37-2)29(13-21)38-3/h4-13,16-17,28,34-35H,14-15H2,1-3H3/t28-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate has a molecular weight of 567.47 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate is sourced from PubChem (CID 90193502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).