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

C28H24BrClN2O3 — CID 175016679

IUPAC[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(Cl)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C28H24BrClN2O3/c1-3-4-10-25(33)35-24-16-20(30)12-14-23(24)32-28(34)26-17(2)27(18-8-6-5-7-9-18)31-22-13-11-19(29)15-21(22)26/h5-9,11-16H,3-4,10H2,1-2H3,(H,32,34)
InChIKeyHYIBGVYBMZTNHP-UHFFFAOYSA-N
MW551.87 g/mol
LogP7.97
Rot. Bonds7

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

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate (PubChem CID 175016679) has the molecular formula C28H24BrClN2O3 and a molecular weight of 551.87 g/mol. Its IUPAC name is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate.

Molecular Properties

Compound Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate
PubChem CID175016679
Molecular FormulaC28H24BrClN2O3
Molecular Weight551.87 g/mol
Exact Mass550.07
IUPAC Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(Cl)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C28H24BrClN2O3/c1-3-4-10-25(33)35-24-16-20(30)12-14-23(24)32-28(34)26-17(2)27(18-8-6-5-7-9-18)31-22-13-11-19(29)15-21(22)26/h5-9,11-16H,3-4,10H2,1-2H3,(H,32,34)
InChIKeyHYIBGVYBMZTNHP-UHFFFAOYSA-N
XLogP7.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.87
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate
CID 175017544
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate
CID 175017103
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
CID 153407898
ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
CID 118948179
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
methyl 3-[(6-chloro-3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
CID 2221006
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
CID 3533143
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate
CID 137371071
4-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-6-chlorophenyl]-3,5,5-trimethylhexanoic acid
CID 146368428
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate?
The IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate (CID 175016679) is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate.
What is the SMILES notation for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate?
The canonical SMILES for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate is CCCCC(=O)Oc1cc(Cl)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate?
The InChIKey is HYIBGVYBMZTNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN2O3/c1-3-4-10-25(33)35-24-16-20(30)12-14-23(24)32-28(34)26-17(2)27(18-8-6-5-7-9-18)31-22-13-11-19(29)15-21(22)26/h5-9,11-16H,3-4,10H2,1-2H3,(H,32,34).
What are the key properties of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate?
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate has a molecular weight of 551.87 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate is sourced from PubChem (CID 175016679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).