(4-methoxyphenyl) 2,5-dibromobenzoate

C14H10Br2O3 — CID 990766

IUPAC(4-methoxyphenyl) 2,5-dibromobenzoate
SMILESCOc1ccc(OC(=O)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C14H10Br2O3/c1-18-10-3-5-11(6-4-10)19-14(17)12-8-9(15)2-7-13(12)16/h2-8H,1H3
InChIKeyCDFHKCCIGZEQCW-UHFFFAOYSA-N
MW386.04 g/mol
LogP4.44
Rot. Bonds3

About (4-methoxyphenyl) 2,5-dibromobenzoate

(4-methoxyphenyl) 2,5-dibromobenzoate (PubChem CID 990766) has the molecular formula C14H10Br2O3 and a molecular weight of 386.04 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,5-dibromobenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,5-dibromobenzoate
PubChem CID990766
Molecular FormulaC14H10Br2O3
Molecular Weight386.04 g/mol
Exact Mass383.90
IUPAC Name(4-methoxyphenyl) 2,5-dibromobenzoate
SMILESCOc1ccc(OC(=O)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C14H10Br2O3/c1-18-10-3-5-11(6-4-10)19-14(17)12-8-9(15)2-7-13(12)16/h2-8H,1H3
InChIKeyCDFHKCCIGZEQCW-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 54.44
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

(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
(2-methoxyphenyl) 2-bromo-5-methoxybenzoate
CID 8778433
(2,5-dibromophenyl)-(3,5-dimethoxyphenyl)methanone
CID 115785475
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
(4-methylphenyl) 2-amino-5-bromobenzoate
CID 44829016
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
CID 155797286
(2,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 114368506

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,5-dibromobenzoate?
The IUPAC name of (4-methoxyphenyl) 2,5-dibromobenzoate (CID 990766) is (4-methoxyphenyl) 2,5-dibromobenzoate.
What is the SMILES notation for (4-methoxyphenyl) 2,5-dibromobenzoate?
The canonical SMILES for (4-methoxyphenyl) 2,5-dibromobenzoate is COc1ccc(OC(=O)c2cc(Br)ccc2Br)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,5-dibromobenzoate?
The InChIKey is CDFHKCCIGZEQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O3/c1-18-10-3-5-11(6-4-10)19-14(17)12-8-9(15)2-7-13(12)16/h2-8H,1H3.
What are the key properties of (4-methoxyphenyl) 2,5-dibromobenzoate?
(4-methoxyphenyl) 2,5-dibromobenzoate has a molecular weight of 386.04 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,5-dibromobenzoate is sourced from PubChem (CID 990766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).