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

C27H22Cl2N2O3 — CID 10435784

IUPAC3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C)c1C(=O)NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)26(32)31-23(27(33)34)14-17-9-11-21-18(13-17)10-12-22(30-21)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyDNZAOTJAYGFQRS-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.25
Rot. Bonds6

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

3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid (PubChem CID 10435784) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid
PubChem CID10435784
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C)c1C(=O)NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)26(32)31-23(27(33)34)14-17-9-11-21-18(13-17)10-12-22(30-21)25-19(28)7-4-8-20(25)29/h3-13,23H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyDNZAOTJAYGFQRS-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 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid (CID 10435784) is 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid is Cc1cccc(C)c1C(=O)NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O.
What is the InChIKey of 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid?
The InChIKey is DNZAOTJAYGFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c1-15-5-3-6-16(2)24(15)26(32)31-23(27(33)34)14-17-9-11-21-18(13-17)10-12-22(30-21)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 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid?
3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]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 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 10435784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).