methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate

C16H13F2NO3 — CID 8919868

IUPACmethyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H13F2NO3/c1-9-3-4-10(16(21)22-2)7-14(9)19-15(20)11-5-12(17)8-13(18)6-11/h3-8H,1-2H3,(H,19,20)
InChIKeyNZDAGANTZYDXPR-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.31
Rot. Bonds3

About methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate

methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate (PubChem CID 8919868) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
PubChem CID8919868
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Namemethyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H13F2NO3/c1-9-3-4-10(16(21)22-2)7-14(9)19-15(20)11-5-12(17)8-13(18)6-11/h3-8H,1-2H3,(H,19,20)
InChIKeyNZDAGANTZYDXPR-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-methylbenzoate
CID 967197
methyl 3-[(6-fluoropyridine-3-carbonyl)amino]-4-methylbenzoate
CID 63972775
methyl 3-[(4-carbamoylbenzoyl)amino]-4-methylbenzoate
CID 30846823
methyl 4-methyl-3-(pyridine-4-carbonylamino)benzoate
CID 737265
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
methyl 4-methyl-3-[(2,3,4,5-tetrafluorobenzoyl)amino]benzoate
CID 7920475
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 9439805
methyl 3-[(4-acetyloxybenzoyl)amino]-4-methylbenzoate
CID 9349702
N-[5-(aminomethyl)-2-methylphenyl]-3,5-difluorobenzamide
CID 62104670
methyl 3-[[4-(acetamidomethyl)benzoyl]amino]-4-methylbenzoate
CID 17439157
methyl 4-methyl-3-[[4-(methylsulfonylmethyl)benzoyl]amino]benzoate
CID 4822407

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate (CID 8919868) is methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2cc(F)cc(F)c2)c1.
What is the InChIKey of methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate?
The InChIKey is NZDAGANTZYDXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-9-3-4-10(16(21)22-2)7-14(9)19-15(20)11-5-12(17)8-13(18)6-11/h3-8H,1-2H3,(H,19,20).
What are the key properties of methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate?
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate has a molecular weight of 305.28 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate is sourced from PubChem (CID 8919868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).