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

C26H17Cl3F2N2O4 — CID 146584318

IUPAC3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(CC(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)
InChIKeyQBCWDAGNVSRKOO-UHFFFAOYSA-N
MW565.79 g/mol
LogP6.57
Rot. Bonds7

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

3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 146584318) has the molecular formula C26H17Cl3F2N2O4 and a molecular weight of 565.79 g/mol. Its IUPAC name is 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID146584318
Molecular FormulaC26H17Cl3F2N2O4
Molecular Weight565.79 g/mol
Exact Mass564.02
IUPAC Name3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(CC(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)
InChIKeyQBCWDAGNVSRKOO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 146584318) is 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 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 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(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(Cl)c12.
What is the InChIKey of 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is QBCWDAGNVSRKOO-UHFFFAOYSA-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).
What are the key properties of 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
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 3-[4-chloro-5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).