dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate

C18H16INO5 — CID 100525954

IUPACdimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C)cc2I)cc(C(=O)OC)c1
InChIInChI=1S/C18H16INO5/c1-10-4-5-14(15(19)6-10)16(21)20-13-8-11(17(22)24-2)7-12(9-13)18(23)25-3/h4-9H,1-3H3,(H,20,21)
InChIKeyMEAZOJGJFSKHJU-UHFFFAOYSA-N
MW453.23 g/mol
LogP3.43
Rot. Bonds4

About dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 100525954) has the molecular formula C18H16INO5 and a molecular weight of 453.23 g/mol. Its IUPAC name is dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID100525954
Molecular FormulaC18H16INO5
Molecular Weight453.23 g/mol
Exact Mass453.01
IUPAC Namedimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C)cc2I)cc(C(=O)OC)c1
InChIInChI=1S/C18H16INO5/c1-10-4-5-14(15(19)6-10)16(21)20-13-8-11(17(22)24-2)7-12(9-13)18(23)25-3/h4-9H,1-3H3,(H,20,21)
InChIKeyMEAZOJGJFSKHJU-UHFFFAOYSA-N
XLogP3.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-(4-iodophenyl)-4-methylbenzamide
CID 100523539
N-(3,4-dimethoxyphenyl)-2-iodo-4-methylbenzamide
CID 100523566
4-chloro-N-(3,5-dimethylphenyl)-2-iodobenzamide
CID 38898615
dimethyl 5-[(4-chloro-2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26586202
dimethyl 5-[(2-fluoro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 17433803
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
N-(3-ethoxyphenyl)-2-iodo-4-methylbenzamide
CID 100526929
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
N-(2,6-difluorophenyl)-2-iodo-4-methylbenzamide
CID 100525588
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
dimethyl 5-[(3-methoxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1378947
dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1354324

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate (CID 100525954) is dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(C)cc2I)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is MEAZOJGJFSKHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO5/c1-10-4-5-14(15(19)6-10)16(21)20-13-8-11(17(22)24-2)7-12(9-13)18(23)25-3/h4-9H,1-3H3,(H,20,21).
What are the key properties of dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 453.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 100525954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).