methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate

C17H16INO3 — CID 86888858

IUPACmethyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)c1ccc(I)c(C)c1
InChIInChI=1S/C17H16INO3/c1-10-5-4-6-13(17(21)22-3)15(10)19-16(20)12-7-8-14(18)11(2)9-12/h4-9H,1-3H3,(H,19,20)
InChIKeyHQMWPCGBHAJKGP-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.95
Rot. Bonds3

About methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate

methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate (PubChem CID 86888858) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate
PubChem CID86888858
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Namemethyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)c1ccc(I)c(C)c1
InChIInChI=1S/C17H16INO3/c1-10-5-4-6-13(17(21)22-3)15(10)19-16(20)12-7-8-14(18)11(2)9-12/h4-9H,1-3H3,(H,19,20)
InChIKeyHQMWPCGBHAJKGP-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid
CID 103218854
N-(2-ethyl-6-methylphenyl)-3-iodo-4-methylbenzamide
CID 4936097
methyl 3-methyl-2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]benzoate
CID 167748936
N-(2-chloro-6-methylphenyl)-3-hydroxy-4-iodobenzamide
CID 104629237
methyl 2-[[2-(2,6-dimethylanilino)pyridine-4-carbonyl]amino]benzoate
CID 109176780
methyl 3-methyl-2-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]benzoate
CID 86997310
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 3-methyl-2-[[2-(2-methylpropoxy)pyridine-3-carbonyl]amino]benzoate
CID 86887787
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
methyl 4-[(2-iodo-3-methylbenzoyl)amino]benzoate
CID 38886727
methyl 2-[[4-(methanesulfonamido)-3-methylbenzoyl]amino]benzoate
CID 19062657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate (CID 86888858) is methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NC(=O)c1ccc(I)c(C)c1.
What is the InChIKey of methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate?
The InChIKey is HQMWPCGBHAJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO3/c1-10-5-4-6-13(17(21)22-3)15(10)19-16(20)12-7-8-14(18)11(2)9-12/h4-9H,1-3H3,(H,19,20).
What are the key properties of methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate?
methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate has a molecular weight of 409.22 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate is sourced from PubChem (CID 86888858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).