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

C27H22Cl2N2O5 — CID 10007051

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc2n1
InChIInChI=1S/C27H22Cl2N2O5/c1-35-22-7-4-8-23(36-2)25(22)20-12-10-16-13-15(9-11-19(16)30-20)14-21(27(33)34)31-26(32)24-17(28)5-3-6-18(24)29/h3-13,21H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyRCULXICMWIXNIX-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.65
Rot. Bonds8

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

2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid (PubChem CID 10007051) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid
PubChem CID10007051
Molecular FormulaC27H22Cl2N2O5
Molecular Weight525.39 g/mol
Exact Mass524.09
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc2n1
InChIInChI=1S/C27H22Cl2N2O5/c1-35-22-7-4-8-23(36-2)25(22)20-12-10-16-13-15(9-11-19(16)30-20)14-21(27(33)34)31-26(32)24-17(28)5-3-6-18(24)29/h3-13,21H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyRCULXICMWIXNIX-UHFFFAOYSA-N
XLogP5.65
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid (CID 10007051) is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid is COc1cccc(OC)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-dimethoxyphenyl)quinolin-6-yl]propanoic acid?
The InChIKey is RCULXICMWIXNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-35-22-7-4-8-23(36-2)25(22)20-12-10-16-13-15(9-11-19(16)30-20)14-21(27(33)34)31-26(32)24-17(28)5-3-6-18(24)29/h3-13,21H,14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid has a molecular weight of 525.39 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 10007051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).