(4-methoxycarbonylphenyl) 3-bromobenzoate

C15H11BrO4 — CID 2678010

IUPAC(4-methoxycarbonylphenyl) 3-bromobenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H11BrO4/c1-19-14(17)10-5-7-13(8-6-10)20-15(18)11-3-2-4-12(16)9-11/h2-9H,1H3
InChIKeyYNULBPZQRAJCST-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.45
Rot. Bonds3

About (4-methoxycarbonylphenyl) 3-bromobenzoate

(4-methoxycarbonylphenyl) 3-bromobenzoate (PubChem CID 2678010) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-bromobenzoate
PubChem CID2678010
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(4-methoxycarbonylphenyl) 3-bromobenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H11BrO4/c1-19-14(17)10-5-7-13(8-6-10)20-15(18)11-3-2-4-12(16)9-11/h2-9H,1H3
InChIKeyYNULBPZQRAJCST-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.45
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

[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
CID 1218977
methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate
CID 60619120
(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
CID 26689674
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
bromobenzene;methyl benzoate
CID 175243928
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-bromobenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-bromobenzoate (CID 2678010) is (4-methoxycarbonylphenyl) 3-bromobenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-bromobenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-bromobenzoate is COC(=O)c1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-bromobenzoate?
The InChIKey is YNULBPZQRAJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-19-14(17)10-5-7-13(8-6-10)20-15(18)11-3-2-4-12(16)9-11/h2-9H,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-bromobenzoate?
(4-methoxycarbonylphenyl) 3-bromobenzoate has a molecular weight of 335.15 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-bromobenzoate is sourced from PubChem (CID 2678010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).