2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

C26H19Cl3N2O3 — CID 10436492

IUPAC2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C26H19Cl3N2O3/c1-14-4-2-5-17(27)23(14)25(32)31-22(26(33)34)13-15-8-10-20-16(12-15)9-11-21(30-20)24-18(28)6-3-7-19(24)29/h2-12,22H,13H2,1H3,(H,31,32)(H,33,34)
InChIKeyMSQIJDHUHQACPZ-UHFFFAOYSA-N
MW513.81 g/mol
LogP6.60
Rot. Bonds6

About 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 10436492) has the molecular formula C26H19Cl3N2O3 and a molecular weight of 513.81 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID10436492
Molecular FormulaC26H19Cl3N2O3
Molecular Weight513.81 g/mol
Exact Mass512.05
IUPAC Name2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C26H19Cl3N2O3/c1-14-4-2-5-17(27)23(14)25(32)31-22(26(33)34)13-15-8-10-20-16(12-15)9-11-21(30-20)24-18(28)6-3-7-19(24)29/h2-12,22H,13H2,1H3,(H,31,32)(H,33,34)
InChIKeyMSQIJDHUHQACPZ-UHFFFAOYSA-N
XLogP6.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 10436492) is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is Cc1cccc(Cl)c1C(=O)NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is MSQIJDHUHQACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O3/c1-14-4-2-5-17(27)23(14)25(32)31-22(26(33)34)13-15-8-10-20-16(12-15)9-11-21(30-20)24-18(28)6-3-7-19(24)29/h2-12,22H,13H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 513.81 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 10436492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).