(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate

C16H14BrFO4 — CID 55364110

IUPAC(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Br)cc2F)c(OC)c1
InChIInChI=1S/C16H14BrFO4/c1-20-12-5-3-10(15(9-12)21-2)7-16(19)22-14-6-4-11(17)8-13(14)18/h3-6,8-9H,7H2,1-2H3
InChIKeySZKWWYWSJQSNKT-UHFFFAOYSA-N
MW369.19 g/mol
LogP3.75
Rot. Bonds5

About (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate

(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate (PubChem CID 55364110) has the molecular formula C16H14BrFO4 and a molecular weight of 369.19 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate
PubChem CID55364110
Molecular FormulaC16H14BrFO4
Molecular Weight369.19 g/mol
Exact Mass368.01
IUPAC Name(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Br)cc2F)c(OC)c1
InChIInChI=1S/C16H14BrFO4/c1-20-12-5-3-10(15(9-12)21-2)7-16(19)22-14-6-4-11(17)8-13(14)18/h3-6,8-9H,7H2,1-2H3
InChIKeySZKWWYWSJQSNKT-UHFFFAOYSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 53.75
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

2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
(3,5-dihydroxyphenyl) 2-(2,4-dimethoxyphenyl)acetate
CID 86052866
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653657
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoroaniline
CID 65470060
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385326
1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91692740
N-(4-bromo-2-fluorophenyl)-2,4-dimethoxybenzamide
CID 1154183
(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
CID 135369091
2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid
CID 158719520
2-(5-bromo-2-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 65150727
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate (CID 55364110) is (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(Br)cc2F)c(OC)c1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate?
The InChIKey is SZKWWYWSJQSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO4/c1-20-12-5-3-10(15(9-12)21-2)7-16(19)22-14-6-4-11(17)8-13(14)18/h3-6,8-9H,7H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate?
(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate has a molecular weight of 369.19 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 55364110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).