(2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C26H18Cl2F2N2O4 — CID 146567023

IUPAC(2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCOc1cc(Cl)c(Cl)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C26H18Cl2F2N2O4/c1-36-22-12-18(28)17(27)11-16(22)15-8-7-13(14-4-3-9-31-24(14)15)10-21(26(34)35)32-25(33)23-19(29)5-2-6-20(23)30/h2-9,11-12,21H,10H2,1H3,(H,32,33)(H,34,35)/t21-/m0/s1
InChIKeyIWCYSBIXFGUDDV-NRFANRHFSA-N
MW531.34 g/mol
LogP5.92
Rot. Bonds7

About (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146567023) has the molecular formula C26H18Cl2F2N2O4 and a molecular weight of 531.34 g/mol. Its IUPAC name is (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146567023
Molecular FormulaC26H18Cl2F2N2O4
Molecular Weight531.34 g/mol
Exact Mass530.06
IUPAC Name(2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCOc1cc(Cl)c(Cl)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C26H18Cl2F2N2O4/c1-36-22-12-18(28)17(27)11-16(22)15-8-7-13(14-4-3-9-31-24(14)15)10-21(26(34)35)32-25(33)23-19(29)5-2-6-20(23)30/h2-9,11-12,21H,10H2,1H3,(H,32,33)(H,34,35)/t21-/m0/s1
InChIKeyIWCYSBIXFGUDDV-NRFANRHFSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146567023) is (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is COc1cc(Cl)c(Cl)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.
What is the InChIKey of (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is IWCYSBIXFGUDDV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H18Cl2F2N2O4/c1-36-22-12-18(28)17(27)11-16(22)15-8-7-13(14-4-3-9-31-24(14)15)10-21(26(34)35)32-25(33)23-19(29)5-2-6-20(23)30/h2-9,11-12,21H,10H2,1H3,(H,32,33)(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]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 (2S)-3-[8-(4,5-dichloro-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146567023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).