4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid

C32H32BrClN2O3 — CID 146368428

IUPAC4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1cccc(Cl)c1C(C(C)CC(=O)O)C(C)(C)C
InChIInChI=1S/C32H32BrClN2O3/c1-18(16-26(37)38)29(32(3,4)5)28-23(34)12-9-13-25(28)36-31(39)27-19(2)30(20-10-7-6-8-11-20)35-24-15-14-21(33)17-22(24)27/h6-15,17-18,29H,16H2,1-5H3,(H,36,39)(H,37,38)
InChIKeyBUPOBJDKRFDJKI-UHFFFAOYSA-N
MW607.98 g/mol
LogP9.12
Rot. Bonds7

About 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid

4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid (PubChem CID 146368428) has the molecular formula C32H32BrClN2O3 and a molecular weight of 607.98 g/mol. Its IUPAC name is 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid
PubChem CID146368428
Molecular FormulaC32H32BrClN2O3
Molecular Weight607.98 g/mol
Exact Mass606.13
IUPAC Name4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1cccc(Cl)c1C(C(C)CC(=O)O)C(C)(C)C
InChIInChI=1S/C32H32BrClN2O3/c1-18(16-26(37)38)29(32(3,4)5)28-23(34)12-9-13-25(28)36-31(39)27-19(2)30(20-10-7-6-8-11-20)35-24-15-14-21(33)17-22(24)27/h6-15,17-18,29H,16H2,1-5H3,(H,36,39)(H,37,38)
InChIKeyBUPOBJDKRFDJKI-UHFFFAOYSA-N
XLogP9.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.98
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
CID 153407898
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
CID 162679894
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid
CID 142451295
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate
CID 175016679
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481
(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162679907
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid
CID 135357254

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid?
The IUPAC name of 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid (CID 146368428) is 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid.
What is the SMILES notation for 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid?
The canonical SMILES for 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1cccc(Cl)c1C(C(C)CC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid?
The InChIKey is BUPOBJDKRFDJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrClN2O3/c1-18(16-26(37)38)29(32(3,4)5)28-23(34)12-9-13-25(28)36-31(39)27-19(2)30(20-10-7-6-8-11-20)35-24-15-14-21(33)17-22(24)27/h6-15,17-18,29H,16H2,1-5H3,(H,36,39)(H,37,38).
What are the key properties of 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid?
4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid has a molecular weight of 607.98 g/mol, XLogP of 9.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid is sourced from PubChem (CID 146368428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).