4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid

C26H23NO4 — CID 170632818

IUPAC4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C=C(c3ccccc3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c28-25(29)22-13-11-21(12-14-22)24-17-23(20-9-5-2-6-10-20)15-16-27(24)26(30)31-18-19-7-3-1-4-8-19/h1-14,17,24H,15-16,18H2,(H,28,29)/t24-/m0/s1
InChIKeyJCBFNLUUYDOYGL-DEOSSOPVSA-N
MW413.47 g/mol
LogP5.55
Rot. Bonds5

About 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid

4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid (PubChem CID 170632818) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
PubChem CID170632818
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C=C(c3ccccc3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c28-25(29)22-13-11-21(12-14-22)24-17-23(20-9-5-2-6-10-20)15-16-27(24)26(30)31-18-19-7-3-1-4-8-19/h1-14,17,24H,15-16,18H2,(H,28,29)/t24-/m0/s1
InChIKeyJCBFNLUUYDOYGL-DEOSSOPVSA-N
XLogP5.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid with MolForge

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Related Compounds

benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632850
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632772
benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632864
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632763
benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 174471798
benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
CID 172515472
benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
CID 70898573
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid?
The IUPAC name of 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid (CID 170632818) is 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid?
The canonical SMILES for 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid is O=C(O)c1ccc([C@@H]2C=C(c3ccccc3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid?
The InChIKey is JCBFNLUUYDOYGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23NO4/c28-25(29)22-13-11-21(12-14-22)24-17-23(20-9-5-2-6-10-20)15-16-27(24)26(30)31-18-19-7-3-1-4-8-19/h1-14,17,24H,15-16,18H2,(H,28,29)/t24-/m0/s1.
What are the key properties of 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid?
4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid is sourced from PubChem (CID 170632818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).