methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate

C16H12BrClINO3 — CID 170628974

IUPACmethyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(NC(=O)c2ccc(Cl)cc2)cc1CBr
InChIInChI=1S/C16H12BrClINO3/c1-23-16(22)12-7-13(19)14(6-10(12)8-17)20-15(21)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyQYAVPLFLLLGONA-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.88
Rot. Bonds4

About methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate

methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate (PubChem CID 170628974) has the molecular formula C16H12BrClINO3 and a molecular weight of 508.54 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate
PubChem CID170628974
Molecular FormulaC16H12BrClINO3
Molecular Weight508.54 g/mol
Exact Mass506.87
IUPAC Namemethyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(NC(=O)c2ccc(Cl)cc2)cc1CBr
InChIInChI=1S/C16H12BrClINO3/c1-23-16(22)12-7-13(19)14(6-10(12)8-17)20-15(21)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyQYAVPLFLLLGONA-UHFFFAOYSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate
CID 170628930
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
CID 107640588
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
N-(5-chloro-2-methoxyphenyl)-4-iodobenzamide
CID 1047673
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)benzamide
CID 107625383
methyl 2-[(6-bromopyridine-3-carbonyl)amino]-5-chlorobenzoate
CID 66462125
methyl 2-[(4-chlorobenzoyl)amino]-3,4,5-trimethoxybenzoate
CID 15406018
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate (CID 170628974) is methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate is COC(=O)c1cc(I)c(NC(=O)c2ccc(Cl)cc2)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate?
The InChIKey is QYAVPLFLLLGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClINO3/c1-23-16(22)12-7-13(19)14(6-10(12)8-17)20-15(21)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate?
methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate has a molecular weight of 508.54 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-[(4-chlorobenzoyl)amino]-5-iodobenzoate is sourced from PubChem (CID 170628974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).