[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate

C22H13BrClNO4 — CID 19225501

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(OC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C22H13BrClNO4/c23-15-3-10-19-14(11-15)12-20(29-19)22(27)28-18-8-1-13(2-9-18)21(26)25-17-6-4-16(24)5-7-17/h1-12H,(H,25,26)
InChIKeyIZHHUBVIFSGSFH-UHFFFAOYSA-N
MW470.71 g/mol
LogP6.32
Rot. Bonds4

About [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate

[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 19225501) has the molecular formula C22H13BrClNO4 and a molecular weight of 470.71 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID19225501
Molecular FormulaC22H13BrClNO4
Molecular Weight470.71 g/mol
Exact Mass468.97
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(OC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C22H13BrClNO4/c23-15-3-10-19-14(11-15)12-20(29-19)22(27)28-18-8-1-13(2-9-18)21(26)25-17-6-4-16(24)5-7-17/h1-12H,(H,25,26)
InChIKeyIZHHUBVIFSGSFH-UHFFFAOYSA-N
XLogP6.32
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.71
LogP ≤ 56.32
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

5-bromo-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 2986420
[4-[(4-chlorobenzoyl)amino]phenyl] furan-2-carboxylate
CID 26190079
2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
CID 19225315
O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
CID 4623956
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
3-(5-bromo-1-benzofuran-2-yl)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 73002591
N-(4-chlorophenyl)-5-fluoro-1-benzofuran-2-carboxamide
CID 78843309
[4-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-chlorobenzamide
CID 70189284
[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
CID 19181144
6-bromo-N-(4-chlorophenyl)-4-oxochromene-2-carboxamide
CID 35181653
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
(4-benzamidophenyl) 4-oxochromene-2-carboxylate
CID 34736141

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate (CID 19225501) is [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate is O=C(Nc1ccc(Cl)cc1)c1ccc(OC(=O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is IZHHUBVIFSGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClNO4/c23-15-3-10-19-14(11-15)12-20(29-19)22(27)28-18-8-1-13(2-9-18)21(26)25-17-6-4-16(24)5-7-17/h1-12H,(H,25,26).
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 470.71 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19225501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).