2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid

C23H19BrFNO4 — CID 16678143

IUPAC2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
SMILESCC(C)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H19BrFNO4/c1-14(2)26(22(27)18-10-8-15(24)12-20(18)25)21-11-9-17(13-19(21)23(28)29)30-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,28,29)
InChIKeyQOVLRVFKHLLFFU-UHFFFAOYSA-N
MW472.31 g/mol
LogP6.13
Rot. Bonds6

About 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid

2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid (PubChem CID 16678143) has the molecular formula C23H19BrFNO4 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
PubChem CID16678143
Molecular FormulaC23H19BrFNO4
Molecular Weight472.31 g/mol
Exact Mass471.05
IUPAC Name2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
SMILESCC(C)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H19BrFNO4/c1-14(2)26(22(27)18-10-8-15(24)12-20(18)25)21-11-9-17(13-19(21)23(28)29)30-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,28,29)
InChIKeyQOVLRVFKHLLFFU-UHFFFAOYSA-N
XLogP6.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-[2-(Trifluoromethyl)phenoxy]benzoic Acid
CID 71563397
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-Phenoxybenzoic Acid
CID 71819718
2-[Methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 58969961
2-(4-Fluoro-3-phenoxybenzoylamino)benzoic acid
CID 11233439
2-(4-Bromo-3-phenoxybenzoylamino)benzoic acid
CID 11441298
2-Benzoylamino benzoic acid deriv., 28j
CID 11484922
3-Phenoxybenzoylamino deriv., 28e
CID 11772508
5-Bromo-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970408
5-(Cyclopentoxy)-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 72725193
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 72725252
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid
CID 72725253
5-(2-Bromophenoxy)-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 72725254

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid (CID 16678143) is 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid is CC(C)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
The InChIKey is QOVLRVFKHLLFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFNO4/c1-14(2)26(22(27)18-10-8-15(24)12-20(18)25)21-11-9-17(13-19(21)23(28)29)30-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,28,29).
What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid?
2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid has a molecular weight of 472.31 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid is sourced from PubChem (CID 16678143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).