methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate

C17H14N2O4 — CID 90119614

IUPACmethyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C17H14N2O4/c1-22-15-13(17(21)23-2)4-3-5-14(15)19-16(20)12-8-6-11(10-18)7-9-12/h3-9H,1-2H3,(H,19,20)
InChIKeyCMFLXHXLJZUXNO-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate

methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate (PubChem CID 90119614) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate
PubChem CID90119614
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C17H14N2O4/c1-22-15-13(17(21)23-2)4-3-5-14(15)19-16(20)12-8-6-11(10-18)7-9-12/h3-9H,1-2H3,(H,19,20)
InChIKeyCMFLXHXLJZUXNO-UHFFFAOYSA-N
XLogP2.61
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyanobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 8873523
methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 2-[(4-cyanobenzoyl)amino]thiophene-3-carboxylate
CID 4053233
N-(3-amino-2-methylphenyl)-4-cyanobenzamide
CID 16781940
3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
CID 155051797
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
4-cyano-N-(2,3-dichlorophenyl)benzamide
CID 23761721
N-(2-tert-butylphenyl)-4-cyanobenzamide
CID 7688668
methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270211
2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 70065817
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate?
The IUPAC name of methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate (CID 90119614) is methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate is COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1OC.
What is the InChIKey of methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate?
The InChIKey is CMFLXHXLJZUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-15-13(17(21)23-2)4-3-5-14(15)19-16(20)12-8-6-11(10-18)7-9-12/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate?
methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate has a molecular weight of 310.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate is sourced from PubChem (CID 90119614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).