methyl 4-(4-bromo-3-carbamoylphenyl)benzoate

C15H12BrNO3 — CID 170794910

IUPACmethyl 4-(4-bromo-3-carbamoylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Br)c(C(N)=O)c2)cc1
InChIInChI=1S/C15H12BrNO3/c1-20-15(19)10-4-2-9(3-5-10)11-6-7-13(16)12(8-11)14(17)18/h2-8H,1H3,(H2,17,18)
InChIKeyKUROIGCOKZEAHU-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.00
Rot. Bonds3

About methyl 4-(4-bromo-3-carbamoylphenyl)benzoate

methyl 4-(4-bromo-3-carbamoylphenyl)benzoate (PubChem CID 170794910) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is methyl 4-(4-bromo-3-carbamoylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-3-carbamoylphenyl)benzoate
PubChem CID170794910
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Namemethyl 4-(4-bromo-3-carbamoylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Br)c(C(N)=O)c2)cc1
InChIInChI=1S/C15H12BrNO3/c1-20-15(19)10-4-2-9(3-5-10)11-6-7-13(16)12(8-11)14(17)18/h2-8H,1H3,(H2,17,18)
InChIKeyKUROIGCOKZEAHU-UHFFFAOYSA-N
XLogP3.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
CID 170794940
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
methyl 2-phenylazulene-6-carboxylate
CID 23257786
(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
CID 2637273
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-3-carbamoylphenyl)benzoate?
The IUPAC name of methyl 4-(4-bromo-3-carbamoylphenyl)benzoate (CID 170794910) is methyl 4-(4-bromo-3-carbamoylphenyl)benzoate.
What is the SMILES notation for methyl 4-(4-bromo-3-carbamoylphenyl)benzoate?
The canonical SMILES for methyl 4-(4-bromo-3-carbamoylphenyl)benzoate is COC(=O)c1ccc(-c2ccc(Br)c(C(N)=O)c2)cc1.
What is the InChIKey of methyl 4-(4-bromo-3-carbamoylphenyl)benzoate?
The InChIKey is KUROIGCOKZEAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-20-15(19)10-4-2-9(3-5-10)11-6-7-13(16)12(8-11)14(17)18/h2-8H,1H3,(H2,17,18).
What are the key properties of methyl 4-(4-bromo-3-carbamoylphenyl)benzoate?
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate has a molecular weight of 334.17 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-3-carbamoylphenyl)benzoate is sourced from PubChem (CID 170794910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).