5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid

C31H34ClFN2O3 — CID 126659188

IUPAC5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid
SMILESC/C=C(\C=C/C(C)F)c1nc2ccc(C(=O)N[C@H](C)c3cc(C)cc(Cl)c3)cc2cc1CCCCC(=O)O
InChIInChI=1S/C31H34ClFN2O3/c1-5-22(11-10-20(3)33)30-23(8-6-7-9-29(36)37)16-26-17-24(12-13-28(26)35-30)31(38)34-21(4)25-14-19(2)15-27(32)18-25/h5,10-18,20-21H,6-9H2,1-4H3,(H,34,38)(H,36,37)/b11-10-,22-5+/t20?,21-/m1/s1
InChIKeyKTMHFNPOYYGKGF-RZJBWTQTSA-N
MW537.08 g/mol
LogP7.80
Rot. Bonds11

About 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid

5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid (PubChem CID 126659188) has the molecular formula C31H34ClFN2O3 and a molecular weight of 537.08 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid
PubChem CID126659188
Molecular FormulaC31H34ClFN2O3
Molecular Weight537.08 g/mol
Exact Mass536.22
IUPAC Name5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid
SMILESC/C=C(\C=C/C(C)F)c1nc2ccc(C(=O)N[C@H](C)c3cc(C)cc(Cl)c3)cc2cc1CCCCC(=O)O
InChIInChI=1S/C31H34ClFN2O3/c1-5-22(11-10-20(3)33)30-23(8-6-7-9-29(36)37)16-26-17-24(12-13-28(26)35-30)31(38)34-21(4)25-14-19(2)15-27(32)18-25/h5,10-18,20-21H,6-9H2,1-4H3,(H,34,38)(H,36,37)/b11-10-,22-5+/t20?,21-/m1/s1
InChIKeyKTMHFNPOYYGKGF-RZJBWTQTSA-N
XLogP7.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide
CID 126659186
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 77396848
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 42905894
5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
CID 57411270
8-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]octanoic acid
CID 139585985
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
7-N-[1-(4-chlorophenyl)ethyl]-2-N-hydroxynaphthalene-2,7-dicarboxamide
CID 90876175

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid (CID 126659188) is 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid is C/C=C(\C=C/C(C)F)c1nc2ccc(C(=O)N[C@H](C)c3cc(C)cc(Cl)c3)cc2cc1CCCCC(=O)O.
What is the InChIKey of 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid?
The InChIKey is KTMHFNPOYYGKGF-RZJBWTQTSA-N. The full InChI is InChI=1S/C31H34ClFN2O3/c1-5-22(11-10-20(3)33)30-23(8-6-7-9-29(36)37)16-26-17-24(12-13-28(26)35-30)31(38)34-21(4)25-14-19(2)15-27(32)18-25/h5,10-18,20-21H,6-9H2,1-4H3,(H,34,38)(H,36,37)/b11-10-,22-5+/t20?,21-/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid?
5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid has a molecular weight of 537.08 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-(3-chloro-5-methylphenyl)ethyl]carbamoyl]-2-[(2E,4Z)-6-fluorohepta-2,4-dien-3-yl]quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 126659188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).