methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate

C17H15Br2NO4 — CID 67041561

IUPACmethyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate
SMILESCCOc1c(Br)cc(NC(=O)c2ccc(C(=O)OC)cc2)cc1Br
InChIInChI=1S/C17H15Br2NO4/c1-3-24-15-13(18)8-12(9-14(15)19)20-16(21)10-4-6-11(7-5-10)17(22)23-2/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyHLJNRQRZUOXPMZ-UHFFFAOYSA-N
MW457.12 g/mol
LogP4.65
Rot. Bonds5

About methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate

methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate (PubChem CID 67041561) has the molecular formula C17H15Br2NO4 and a molecular weight of 457.12 g/mol. Its IUPAC name is methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate
PubChem CID67041561
Molecular FormulaC17H15Br2NO4
Molecular Weight457.12 g/mol
Exact Mass454.94
IUPAC Namemethyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate
SMILESCCOc1c(Br)cc(NC(=O)c2ccc(C(=O)OC)cc2)cc1Br
InChIInChI=1S/C17H15Br2NO4/c1-3-24-15-13(18)8-12(9-14(15)19)20-16(21)10-4-6-11(7-5-10)17(22)23-2/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyHLJNRQRZUOXPMZ-UHFFFAOYSA-N
XLogP4.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.12
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4,5-diethoxy-N-(4-ethylphenyl)benzamide
CID 3960539
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
N-(4-bromo-3,5-dimethylphenyl)-4-ethoxybenzamide
CID 107574997
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-fluorobenzamide
CID 26159493
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
N-(4-ethoxy-3,5-dimethylphenyl)benzamide
CID 13343221
methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
CID 55386442
2-bromo-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-methoxybenzamide
CID 112789539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate (CID 67041561) is methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate is CCOc1c(Br)cc(NC(=O)c2ccc(C(=O)OC)cc2)cc1Br.
What is the InChIKey of methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate?
The InChIKey is HLJNRQRZUOXPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO4/c1-3-24-15-13(18)8-12(9-14(15)19)20-16(21)10-4-6-11(7-5-10)17(22)23-2/h4-9H,3H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate?
methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate has a molecular weight of 457.12 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate is sourced from PubChem (CID 67041561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).