2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid

C27H23ClN2O4 — CID 110077137

IUPAC2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C27H23ClN2O4/c1-34-21-12-8-19(9-13-21)25-16-23(22-4-2-3-5-24(22)29-25)27(33)30(17-26(31)32)15-14-18-6-10-20(28)11-7-18/h2-13,16H,14-15,17H2,1H3,(H,31,32)
InChIKeyYFTVWUYDBFRGLQ-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.33
Rot. Bonds8

About 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid

2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid (PubChem CID 110077137) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid
PubChem CID110077137
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C27H23ClN2O4/c1-34-21-12-8-19(9-13-21)25-16-23(22-4-2-3-5-24(22)29-25)27(33)30(17-26(31)32)15-14-18-6-10-20(28)11-7-18/h2-13,16H,14-15,17H2,1H3,(H,31,32)
InChIKeyYFTVWUYDBFRGLQ-UHFFFAOYSA-N
XLogP5.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077127
2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid
CID 110165696
N-ethyl-N-(2-hydroxyethyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 78796165
2-(4-chlorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylquinoline-4-carboxamide
CID 7535435
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 4658233
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 5094767
2-(4-methoxyphenyl)-N-[[3-[[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5101494
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylquinoline-4-carboxamide
CID 26826456
N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017
[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23988368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid (CID 110077137) is 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid is COc1ccc(-c2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid?
The InChIKey is YFTVWUYDBFRGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-34-21-12-8-19(9-13-21)25-16-23(22-4-2-3-5-24(22)29-25)27(33)30(17-26(31)32)15-14-18-6-10-20(28)11-7-18/h2-13,16H,14-15,17H2,1H3,(H,31,32).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid?
2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid has a molecular weight of 474.94 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl-[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 110077137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).