(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate

C16H12BrClO4 — CID 5314981

IUPAC(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
SMILESCOc1ccc(Br)c(OC(=O)c2ccccc2Cl)c1C(C)=O
InChIInChI=1S/C16H12BrClO4/c1-9(19)14-13(21-2)8-7-11(17)15(14)22-16(20)10-5-3-4-6-12(10)18/h3-8H,1-2H3
InChIKeyZZVQIBWNRCHKLU-UHFFFAOYSA-N
MW383.63 g/mol
LogP4.53
Rot. Bonds4

About (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate

(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate (PubChem CID 5314981) has the molecular formula C16H12BrClO4 and a molecular weight of 383.63 g/mol. Its IUPAC name is (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
PubChem CID5314981
Molecular FormulaC16H12BrClO4
Molecular Weight383.63 g/mol
Exact Mass381.96
IUPAC Name(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
SMILESCOc1ccc(Br)c(OC(=O)c2ccccc2Cl)c1C(C)=O
InChIInChI=1S/C16H12BrClO4/c1-9(19)14-13(21-2)8-7-11(17)15(14)22-16(20)10-5-3-4-6-12(10)18/h3-8H,1-2H3
InChIKeyZZVQIBWNRCHKLU-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate
CID 5314949
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
CID 4766801
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
CID 141016409
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
CID 1322737
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 135069268

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate?
The IUPAC name of (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate (CID 5314981) is (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate.
What is the SMILES notation for (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate?
The canonical SMILES for (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate is COc1ccc(Br)c(OC(=O)c2ccccc2Cl)c1C(C)=O.
What is the InChIKey of (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate?
The InChIKey is ZZVQIBWNRCHKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO4/c1-9(19)14-13(21-2)8-7-11(17)15(14)22-16(20)10-5-3-4-6-12(10)18/h3-8H,1-2H3.
What are the key properties of (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate?
(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate has a molecular weight of 383.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate is sourced from PubChem (CID 5314981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).