5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid

C27H21BrCl2N2O3 — CID 135357230

IUPAC5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
SMILESO=C(O)CCC(CNC(=O)c1c(Cl)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1Cl
InChIInChI=1S/C27H21BrCl2N2O3/c28-18-11-12-22-20(14-18)24(25(30)26(32-22)16-6-2-1-3-7-16)27(35)31-15-17(10-13-23(33)34)19-8-4-5-9-21(19)29/h1-9,11-12,14,17H,10,13,15H2,(H,31,35)(H,33,34)
InChIKeyURPSMVRWZLJOIX-UHFFFAOYSA-N
MW572.29 g/mol
LogP7.35
Rot. Bonds8

About 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid

5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 135357230) has the molecular formula C27H21BrCl2N2O3 and a molecular weight of 572.29 g/mol. Its IUPAC name is 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID135357230
Molecular FormulaC27H21BrCl2N2O3
Molecular Weight572.29 g/mol
Exact Mass570.01
IUPAC Name5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
SMILESO=C(O)CCC(CNC(=O)c1c(Cl)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1Cl
InChIInChI=1S/C27H21BrCl2N2O3/c28-18-11-12-22-20(14-18)24(25(30)26(32-22)16-6-2-1-3-7-16)27(35)31-15-17(10-13-23(33)34)19-8-4-5-9-21(19)29/h1-9,11-12,14,17H,10,13,15H2,(H,31,35)(H,33,34)
InChIKeyURPSMVRWZLJOIX-UHFFFAOYSA-N
XLogP7.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.29
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid (CID 135357230) is 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid is O=C(O)CCC(CNC(=O)c1c(Cl)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1Cl.
What is the InChIKey of 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is URPSMVRWZLJOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O3/c28-18-11-12-22-20(14-18)24(25(30)26(32-22)16-6-2-1-3-7-16)27(35)31-15-17(10-13-23(33)34)19-8-4-5-9-21(19)29/h1-9,11-12,14,17H,10,13,15H2,(H,31,35)(H,33,34).
What are the key properties of 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?
5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 572.29 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 135357230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).