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

C26H18Cl3FN2O4 — CID 146584796

IUPAC(2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(F)cc(Cl)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12
InChIInChI=1S/C26H18Cl3FN2O4/c1-36-21-12-14(30)11-19(29)22(21)15-8-7-13(24-16(15)4-3-9-31-24)10-20(26(34)35)32-25(33)23-17(27)5-2-6-18(23)28/h2-9,11-12,20H,10H2,1H3,(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyFUSUPYXVUOPNHZ-FQEVSTJZSA-N
MW547.80 g/mol
LogP6.44
Rot. Bonds7

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

(2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 146584796) has the molecular formula C26H18Cl3FN2O4 and a molecular weight of 547.80 g/mol. Its IUPAC name is (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID146584796
Molecular FormulaC26H18Cl3FN2O4
Molecular Weight547.80 g/mol
Exact Mass546.03
IUPAC Name(2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(F)cc(Cl)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12
InChIInChI=1S/C26H18Cl3FN2O4/c1-36-21-12-14(30)11-19(29)22(21)15-8-7-13(24-16(15)4-3-9-31-24)10-20(26(34)35)32-25(33)23-17(27)5-2-6-18(23)28/h2-9,11-12,20H,10H2,1H3,(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyFUSUPYXVUOPNHZ-FQEVSTJZSA-N
XLogP6.44
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.80
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 146584796) is (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is COc1cc(F)cc(Cl)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12.
What is the InChIKey of (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is FUSUPYXVUOPNHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H18Cl3FN2O4/c1-36-21-12-14(30)11-19(29)22(21)15-8-7-13(24-16(15)4-3-9-31-24)10-20(26(34)35)32-25(33)23-17(27)5-2-6-18(23)28/h2-9,11-12,20H,10H2,1H3,(H,32,33)(H,34,35)/t20-/m0/s1.
What are the key properties of (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 547.80 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).