(2-bromo-3-formyl-6-methoxyphenyl) benzoate

C15H11BrO4 — CID 175333431

IUPAC(2-bromo-3-formyl-6-methoxyphenyl) benzoate
SMILESCOc1ccc(C=O)c(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C15H11BrO4/c1-19-12-8-7-11(9-17)13(16)14(12)20-15(18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyCEVXGZOBFBEFFD-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.49
Rot. Bonds4

About (2-bromo-3-formyl-6-methoxyphenyl) benzoate

(2-bromo-3-formyl-6-methoxyphenyl) benzoate (PubChem CID 175333431) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (2-bromo-3-formyl-6-methoxyphenyl) benzoate.

Molecular Properties

Compound Name(2-bromo-3-formyl-6-methoxyphenyl) benzoate
PubChem CID175333431
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(2-bromo-3-formyl-6-methoxyphenyl) benzoate
SMILESCOc1ccc(C=O)c(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C15H11BrO4/c1-19-12-8-7-11(9-17)13(16)14(12)20-15(18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyCEVXGZOBFBEFFD-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(2,6-dimethoxyphenyl) 4-phenoxybenzoate
CID 7934769
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde
CID 167723081
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
CID 39199689
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-formyl-6-methoxyphenyl) benzoate?
The IUPAC name of (2-bromo-3-formyl-6-methoxyphenyl) benzoate (CID 175333431) is (2-bromo-3-formyl-6-methoxyphenyl) benzoate.
What is the SMILES notation for (2-bromo-3-formyl-6-methoxyphenyl) benzoate?
The canonical SMILES for (2-bromo-3-formyl-6-methoxyphenyl) benzoate is COc1ccc(C=O)c(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-bromo-3-formyl-6-methoxyphenyl) benzoate?
The InChIKey is CEVXGZOBFBEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-19-12-8-7-11(9-17)13(16)14(12)20-15(18)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of (2-bromo-3-formyl-6-methoxyphenyl) benzoate?
(2-bromo-3-formyl-6-methoxyphenyl) benzoate has a molecular weight of 335.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-formyl-6-methoxyphenyl) benzoate is sourced from PubChem (CID 175333431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).