(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate

C16H14BrClO4 — CID 26213000

IUPAC(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1OC
InChIInChI=1S/C16H14BrClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16(19)22-13-6-4-11(18)9-12(13)17/h3-7,9H,8H2,1-2H3
InChIKeyCWYUMMQHKUGJAE-UHFFFAOYSA-N
MW385.64 g/mol
LogP4.27
Rot. Bonds5

About (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate

(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 26213000) has the molecular formula C16H14BrClO4 and a molecular weight of 385.64 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
PubChem CID26213000
Molecular FormulaC16H14BrClO4
Molecular Weight385.64 g/mol
Exact Mass383.98
IUPAC Name(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1OC
InChIInChI=1S/C16H14BrClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16(19)22-13-6-4-11(18)9-12(13)17/h3-7,9H,8H2,1-2H3
InChIKeyCWYUMMQHKUGJAE-UHFFFAOYSA-N
XLogP4.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 114964656
(2-bromo-4-chlorophenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 26705104
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203
1-(3-bromo-5-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 107956974
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579484
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102826940
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate (CID 26213000) is (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1OC.
What is the InChIKey of (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is CWYUMMQHKUGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16(19)22-13-6-4-11(18)9-12(13)17/h3-7,9H,8H2,1-2H3.
What are the key properties of (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate?
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 385.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 26213000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).