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

C26H19Cl2FN2O4 — CID 146584668

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
SMILESCOc1c(F)cccc1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12
InChIInChI=1S/C26H19Cl2FN2O4/c1-35-24-17(5-2-9-20(24)29)15-11-10-14(23-16(15)6-4-12-30-23)13-21(26(33)34)31-25(32)22-18(27)7-3-8-19(22)28/h2-12,21H,13H2,1H3,(H,31,32)(H,33,34)
InChIKeyYXBKVKBCFBIPQF-UHFFFAOYSA-N
MW513.35 g/mol
LogP5.78
Rot. Bonds7

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

2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid (PubChem CID 146584668) has the molecular formula C26H19Cl2FN2O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
PubChem CID146584668
Molecular FormulaC26H19Cl2FN2O4
Molecular Weight513.35 g/mol
Exact Mass512.07
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
SMILESCOc1c(F)cccc1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12
InChIInChI=1S/C26H19Cl2FN2O4/c1-35-24-17(5-2-9-20(24)29)15-11-10-14(23-16(15)6-4-12-30-23)13-21(26(33)34)31-25(32)22-18(27)7-3-8-19(22)28/h2-12,21H,13H2,1H3,(H,31,32)(H,33,34)
InChIKeyYXBKVKBCFBIPQF-UHFFFAOYSA-N
XLogP5.78
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.35
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid (CID 146584668) is 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid is COc1c(F)cccc1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2ncccc12.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
The InChIKey is YXBKVKBCFBIPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4/c1-35-24-17(5-2-9-20(24)29)15-11-10-14(23-16(15)6-4-12-30-23)13-21(26(33)34)31-25(32)22-18(27)7-3-8-19(22)28/h2-12,21H,13H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid has a molecular weight of 513.35 g/mol, XLogP of 5.78, 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-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid is sourced from PubChem (CID 146584668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).