(3-acetamidophenyl) 5-bromo-2-chlorobenzoate

C15H11BrClNO3 — CID 5202414

IUPAC(3-acetamidophenyl) 5-bromo-2-chlorobenzoate
SMILESCC(=O)Nc1cccc(OC(=O)c2cc(Br)ccc2Cl)c1
InChIInChI=1S/C15H11BrClNO3/c1-9(19)18-11-3-2-4-12(8-11)21-15(20)13-7-10(16)5-6-14(13)17/h2-8H,1H3,(H,18,19)
InChIKeyWGSCOHKDTGWDRR-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.28
Rot. Bonds3

About (3-acetamidophenyl) 5-bromo-2-chlorobenzoate

(3-acetamidophenyl) 5-bromo-2-chlorobenzoate (PubChem CID 5202414) has the molecular formula C15H11BrClNO3 and a molecular weight of 368.61 g/mol. Its IUPAC name is (3-acetamidophenyl) 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name(3-acetamidophenyl) 5-bromo-2-chlorobenzoate
PubChem CID5202414
Molecular FormulaC15H11BrClNO3
Molecular Weight368.61 g/mol
Exact Mass366.96
IUPAC Name(3-acetamidophenyl) 5-bromo-2-chlorobenzoate
SMILESCC(=O)Nc1cccc(OC(=O)c2cc(Br)ccc2Cl)c1
InChIInChI=1S/C15H11BrClNO3/c1-9(19)18-11-3-2-4-12(8-11)21-15(20)13-7-10(16)5-6-14(13)17/h2-8H,1H3,(H,18,19)
InChIKeyWGSCOHKDTGWDRR-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 5-bromo-2-chlorobenzoate
CID 7926818
N-(3-acetamidophenyl)-4-bromo-2-chlorobenzamide
CID 55834573
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
5-bromo-2-chloro-N-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 34378925
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
(3-acetamidophenyl) 3-fluorobenzoate
CID 8007869
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524618
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
CID 17073264
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
(4-chlorophenyl) 3-acetamidobenzoate
CID 47098149
(3-acetamidophenyl) 3-ethoxybenzoate
CID 780025

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 5-bromo-2-chlorobenzoate?
The IUPAC name of (3-acetamidophenyl) 5-bromo-2-chlorobenzoate (CID 5202414) is (3-acetamidophenyl) 5-bromo-2-chlorobenzoate.
What is the SMILES notation for (3-acetamidophenyl) 5-bromo-2-chlorobenzoate?
The canonical SMILES for (3-acetamidophenyl) 5-bromo-2-chlorobenzoate is CC(=O)Nc1cccc(OC(=O)c2cc(Br)ccc2Cl)c1.
What is the InChIKey of (3-acetamidophenyl) 5-bromo-2-chlorobenzoate?
The InChIKey is WGSCOHKDTGWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO3/c1-9(19)18-11-3-2-4-12(8-11)21-15(20)13-7-10(16)5-6-14(13)17/h2-8H,1H3,(H,18,19).
What are the key properties of (3-acetamidophenyl) 5-bromo-2-chlorobenzoate?
(3-acetamidophenyl) 5-bromo-2-chlorobenzoate has a molecular weight of 368.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 5202414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).