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

C26H17Cl3F2N2O4 — CID 146584313

IUPAC(2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(Cl)c12
InChIInChI=1S/C26H17Cl3F2N2O4/c1-37-21-11-19(31)18(30)10-14(21)13-6-5-12(24-22(13)17(29)7-8-32-24)9-20(26(35)36)33-25(34)23-15(27)3-2-4-16(23)28/h2-8,10-11,20H,9H2,1H3,(H,33,34)(H,35,36)/t20-/m0/s1
InChIKeyQBCWDAGNVSRKOO-FQEVSTJZSA-N
MW565.79 g/mol
LogP6.57
Rot. Bonds7

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

(2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 146584313) has the molecular formula C26H17Cl3F2N2O4 and a molecular weight of 565.79 g/mol. Its IUPAC name is (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID146584313
Molecular FormulaC26H17Cl3F2N2O4
Molecular Weight565.79 g/mol
Exact Mass564.02
IUPAC Name(2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(Cl)c12
InChIInChI=1S/C26H17Cl3F2N2O4/c1-37-21-11-19(31)18(30)10-14(21)13-6-5-12(24-22(13)17(29)7-8-32-24)9-20(26(35)36)33-25(34)23-15(27)3-2-4-16(23)28/h2-8,10-11,20H,9H2,1H3,(H,33,34)(H,35,36)/t20-/m0/s1
InChIKeyQBCWDAGNVSRKOO-FQEVSTJZSA-N
XLogP6.57
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid
CID 10007051
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 10347386
US11116760, Example 6
CID 146565534
US11116760, Example 10
CID 146566639
US11116760, Example 18
CID 146566640
US11116760, Example 69
CID 146566784
US11116760, Example 16
CID 146566786
US11116760, Example 43
CID 146566826
US11116760, Example 23
CID 146566944
US11116760, Example 41
CID 146566966
US11116760, Example 5
CID 146567023
US11116760, Example 120
CID 146567026

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 146584313) is (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(Cl)c12.
What is the InChIKey of (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is QBCWDAGNVSRKOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H17Cl3F2N2O4/c1-37-21-11-19(31)18(30)10-14(21)13-6-5-12(24-22(13)17(29)7-8-32-24)9-20(26(35)36)33-25(34)23-15(27)3-2-4-16(23)28/h2-8,10-11,20H,9H2,1H3,(H,33,34)(H,35,36)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 565.79 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).