[4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate

C21H15BrFNO4 — CID 26703971

IUPAC[4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C21H15BrFNO4/c1-27-19-5-3-2-4-17(19)20(25)24-14-7-9-15(10-8-14)28-21(26)16-11-6-13(22)12-18(16)23/h2-12H,1H3,(H,24,25)
InChIKeyKHEQNIOLQPQZMS-UHFFFAOYSA-N
MW444.26 g/mol
LogP5.07
Rot. Bonds5

About [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate

[4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate (PubChem CID 26703971) has the molecular formula C21H15BrFNO4 and a molecular weight of 444.26 g/mol. Its IUPAC name is [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate
PubChem CID26703971
Molecular FormulaC21H15BrFNO4
Molecular Weight444.26 g/mol
Exact Mass443.02
IUPAC Name[4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C21H15BrFNO4/c1-27-19-5-3-2-4-17(19)20(25)24-14-7-9-15(10-8-14)28-21(26)16-11-6-13(22)12-18(16)23/h2-12H,1H3,(H,24,25)
InChIKeyKHEQNIOLQPQZMS-UHFFFAOYSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 55.07
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

N-(4-bromo-2,6-difluorophenyl)-2-methoxybenzamide
CID 65499723
5-bromo-N-[4-[4-[(5-bromo-2-methoxybenzoyl)amino]phenoxy]phenyl]-2-methoxybenzamide
CID 17296371
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
[4-[(2-methoxybenzoyl)amino]phenyl] 2-chloropyridine-4-carboxylate
CID 32694424
[4-[(2-methoxybenzoyl)amino]phenyl] cyclopropanecarboxylate
CID 26699631
N-(4-bromo-2-fluorophenyl)-2,4-dimethoxybenzamide
CID 1154183
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
N-[4-[2-(2-fluorophenyl)ethylamino]phenyl]-2-methoxybenzamide
CID 112983392
4-bromo-2-fluoro-N-[4-(methanesulfonamido)-3-methoxyphenyl]benzamide
CID 37260856
N-(3-bromo-5-methoxyphenyl)-2-fluoro-4-methoxybenzamide
CID 103876604
[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19658888
4-bromo-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 115369160

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate (CID 26703971) is [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate is COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate?
The InChIKey is KHEQNIOLQPQZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFNO4/c1-27-19-5-3-2-4-17(19)20(25)24-14-7-9-15(10-8-14)28-21(26)16-11-6-13(22)12-18(16)23/h2-12H,1H3,(H,24,25).
What are the key properties of [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate?
[4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate has a molecular weight of 444.26 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxybenzoyl)amino]phenyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 26703971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).