(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate

C16H15BrO4 — CID 7917990

IUPAC(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H15BrO4/c1-10-4-5-15(14(17)6-10)21-16(18)11-7-12(19-2)9-13(8-11)20-3/h4-9H,1-3H3
InChIKeyZFUPVOVPHFRTPQ-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.99
Rot. Bonds4

About (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate

(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate (PubChem CID 7917990) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
PubChem CID7917990
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H15BrO4/c1-10-4-5-15(14(17)6-10)21-16(18)11-7-12(19-2)9-13(8-11)20-3/h4-9H,1-3H3
InChIKeyZFUPVOVPHFRTPQ-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.99
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-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
(2-bromo-4-methylphenyl) 4-hexoxybenzoate
CID 23011402
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
(2-bromo-4-formylphenyl) 3-methoxybenzoate
CID 974653
(2-bromo-4-methylphenyl) N,N-dimethylcarbamate
CID 125485280
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(2-bromo-4-methylphenyl) 2-fluorobenzoate
CID 23011824
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate?
The IUPAC name of (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate (CID 7917990) is (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc(C)cc2Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate?
The InChIKey is ZFUPVOVPHFRTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-10-4-5-15(14(17)6-10)21-16(18)11-7-12(19-2)9-13(8-11)20-3/h4-9H,1-3H3.
What are the key properties of (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate?
(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate has a molecular weight of 351.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 7917990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).