(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate

C16H13BrO4 — CID 4981579

IUPAC(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H13BrO4/c1-10-6-7-12(9-14(10)17)16(19)21-13-5-3-4-11(8-13)15(18)20-2/h3-9H,1-2H3
InChIKeyLQDUAIQTICHFAM-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.76
Rot. Bonds3

About (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate

(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate (PubChem CID 4981579) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
PubChem CID4981579
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H13BrO4/c1-10-6-7-12(9-14(10)17)16(19)21-13-5-3-4-11(8-13)15(18)20-2/h3-9H,1-2H3
InChIKeyLQDUAIQTICHFAM-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.76
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

(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
methyl 3-acetyloxybenzoate
CID 577969
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate?
The IUPAC name of (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate (CID 4981579) is (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate is COC(=O)c1cccc(OC(=O)c2ccc(C)c(Br)c2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate?
The InChIKey is LQDUAIQTICHFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-10-6-7-12(9-14(10)17)16(19)21-13-5-3-4-11(8-13)15(18)20-2/h3-9H,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate?
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate is sourced from PubChem (CID 4981579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).