2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid

C27H22Cl2N2O3 — CID 23647527

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc2n1
InChIInChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)22-12-10-18-13-17(9-11-21(18)30-22)14-23(27(33)34)31-26(32)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyMGDPDAMROZWJND-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.25
Rot. Bonds6

About 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid (PubChem CID 23647527) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
PubChem CID23647527
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc2n1
InChIInChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)22-12-10-18-13-17(9-11-21(18)30-22)14-23(27(33)34)31-26(32)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyMGDPDAMROZWJND-UHFFFAOYSA-N
XLogP6.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid (CID 23647527) is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid is Cc1cccc(C)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc2n1.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
The InChIKey is MGDPDAMROZWJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)22-12-10-18-13-17(9-11-21(18)30-22)14-23(27(33)34)31-26(32)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid has a molecular weight of 493.39 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 23647527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).