(2-bromo-4-fluorophenyl) 4-methoxybenzoate

C14H10BrFO3 — CID 530779

IUPAC(2-bromo-4-fluorophenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H10BrFO3/c1-18-11-5-2-9(3-6-11)14(17)19-13-7-4-10(16)8-12(13)15/h2-8H,1H3
InChIKeyVHYFITGEFVNZRZ-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.82
Rot. Bonds3

About (2-bromo-4-fluorophenyl) 4-methoxybenzoate

(2-bromo-4-fluorophenyl) 4-methoxybenzoate (PubChem CID 530779) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl) 4-methoxybenzoate
PubChem CID530779
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name(2-bromo-4-fluorophenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H10BrFO3/c1-18-11-5-2-9(3-6-11)14(17)19-13-7-4-10(16)8-12(13)15/h2-8H,1H3
InChIKeyVHYFITGEFVNZRZ-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
CID 7917990
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl) 4-methoxybenzoate?
The IUPAC name of (2-bromo-4-fluorophenyl) 4-methoxybenzoate (CID 530779) is (2-bromo-4-fluorophenyl) 4-methoxybenzoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl) 4-methoxybenzoate?
The canonical SMILES for (2-bromo-4-fluorophenyl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(F)cc2Br)cc1.
What is the InChIKey of (2-bromo-4-fluorophenyl) 4-methoxybenzoate?
The InChIKey is VHYFITGEFVNZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c1-18-11-5-2-9(3-6-11)14(17)19-13-7-4-10(16)8-12(13)15/h2-8H,1H3.
What are the key properties of (2-bromo-4-fluorophenyl) 4-methoxybenzoate?
(2-bromo-4-fluorophenyl) 4-methoxybenzoate has a molecular weight of 325.13 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl) 4-methoxybenzoate is sourced from PubChem (CID 530779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).