methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate

C17H13FN2O3 — CID 2992050

IUPACmethyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H13FN2O3/c1-10-3-5-12(17(22)23-2)8-15(10)20-16(21)13-6-4-11(9-19)7-14(13)18/h3-8H,1-2H3,(H,20,21)
InChIKeyFPOAYINXSUGSJE-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.04
Rot. Bonds3

About methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate

methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate (PubChem CID 2992050) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate
PubChem CID2992050
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Namemethyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H13FN2O3/c1-10-3-5-12(17(22)23-2)8-15(10)20-16(21)13-6-4-11(9-19)7-14(13)18/h3-8H,1-2H3,(H,20,21)
InChIKeyFPOAYINXSUGSJE-UHFFFAOYSA-N
XLogP3.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-cyano-2-methylphenyl)-2-fluorobenzamide
CID 47475835
methyl 4-methyl-3-[(2,3,4,5-tetrafluorobenzoyl)amino]benzoate
CID 7920475
N-(5-cyano-2-methylphenyl)-3-fluoro-4-methylbenzamide
CID 47475953
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868
4-chloro-N-(5-cyano-2-methylphenyl)-2-methoxybenzamide
CID 62059730
5-chloro-N-(4-cyano-2-fluorophenyl)-2-methylbenzamide
CID 115532718
4-cyano-N-[4-(diethylamino)-2-methylphenyl]-2-fluorobenzamide
CID 952855
N-(5-cyano-2-methylphenyl)-2,6-difluoro-3-methylbenzamide
CID 82797664
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-methylbenzoate
CID 967197
1-N,3-N-bis(5-cyano-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157170
3-[(2-fluoro-4-hydroxybenzoyl)amino]-4-methylbenzoic acid
CID 107674656
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate (CID 2992050) is methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(C#N)cc2F)c1.
What is the InChIKey of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate?
The InChIKey is FPOAYINXSUGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-10-3-5-12(17(22)23-2)8-15(10)20-16(21)13-6-4-11(9-19)7-14(13)18/h3-8H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate?
methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate has a molecular weight of 312.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate is sourced from PubChem (CID 2992050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).