2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid

C21H16BrNO5 — CID 11419354

IUPAC2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid
SMILESCOc1cccc(NC(=O)c2ccc(Br)c(Oc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C21H16BrNO5/c1-27-17-9-5-8-16(19(17)21(25)26)23-20(24)13-10-11-15(22)18(12-13)28-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyVNSDDRBXPLCKQS-UHFFFAOYSA-N
MW442.27 g/mol
LogP5.20
Rot. Bonds6

About 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid

2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid (PubChem CID 11419354) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid
PubChem CID11419354
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid
SMILESCOc1cccc(NC(=O)c2ccc(Br)c(Oc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C21H16BrNO5/c1-27-17-9-5-8-16(19(17)21(25)26)23-20(24)13-10-11-15(22)18(12-13)28-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyVNSDDRBXPLCKQS-UHFFFAOYSA-N
XLogP5.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-3-methoxy-N-(2-phenoxyphenyl)benzamide
CID 24583790
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
N-(4-bromo-2,5-dimethoxyphenyl)-3-methoxybenzamide
CID 19172117
3-(ethoxymethyl)-4-methoxy-N-(2-phenoxyphenyl)benzamide
CID 24583807
3,4-dihydroxy-N-(2-phenoxyphenyl)benzamide
CID 113199337
4-methoxy-N-(2-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26881544
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-3-phenylmethoxybenzamide
CID 26522423
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
3-methylsulfanyl-N-(2-phenoxyphenyl)benzamide
CID 43980865
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
N-(2-methylphenyl)-3-phenoxybenzamide
CID 2097138

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid?
The IUPAC name of 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid (CID 11419354) is 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid?
The canonical SMILES for 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid is COc1cccc(NC(=O)c2ccc(Br)c(Oc3ccccc3)c2)c1C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid?
The InChIKey is VNSDDRBXPLCKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5/c1-27-17-9-5-8-16(19(17)21(25)26)23-20(24)13-10-11-15(22)18(12-13)28-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid?
2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid has a molecular weight of 442.27 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid is sourced from PubChem (CID 11419354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).