2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid

C26H18Cl2F2N2O4 — CID 146585060

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12
InChIInChI=1S/C26H18Cl2F2N2O4/c1-36-22-12-20(30)19(29)11-16(22)14-8-7-13(24-15(14)4-3-9-31-24)10-21(26(34)35)32-25(33)23-17(27)5-2-6-18(23)28/h2-9,11-12,21H,10H2,1H3,(H,32,33)(H,34,35)
InChIKeyIFUBUEVJSLPHTM-UHFFFAOYSA-N
MW531.34 g/mol
LogP5.92
Rot. Bonds7

About 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid (PubChem CID 146585060) has the molecular formula C26H18Cl2F2N2O4 and a molecular weight of 531.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
PubChem CID146585060
Molecular FormulaC26H18Cl2F2N2O4
Molecular Weight531.34 g/mol
Exact Mass530.06
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12
InChIInChI=1S/C26H18Cl2F2N2O4/c1-36-22-12-20(30)19(29)11-16(22)14-8-7-13(24-15(14)4-3-9-31-24)10-21(26(34)35)32-25(33)23-17(27)5-2-6-18(23)28/h2-9,11-12,21H,10H2,1H3,(H,32,33)(H,34,35)
InChIKeyIFUBUEVJSLPHTM-UHFFFAOYSA-N
XLogP5.92
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.34
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
CID 159058974
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
CID 161123286
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
CID 159563301
2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 146584593
bis(methyl (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate);methyl (2S)-3-[5-(5-chloro-4-fluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[5-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[4,5-difluoro-2-(trideuteriomethoxy)phenyl]quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-8-yl]propanoate)
CID 159058970
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
CID 146614493
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146584537
(2S)-3-[8-(4-chloroisoquinolin-3-yl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146567076
(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 163465229

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid (CID 146585060) is 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
The InChIKey is IFUBUEVJSLPHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F2N2O4/c1-36-22-12-20(30)19(29)11-16(22)14-8-7-13(24-15(14)4-3-9-31-24)10-21(26(34)35)32-25(33)23-17(27)5-2-6-18(23)28/h2-9,11-12,21H,10H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid has a molecular weight of 531.34 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid is sourced from PubChem (CID 146585060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).