[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate

C18H18FNO3 — CID 7968230

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)c(F)c1
InChIInChI=1S/C18H18FNO3/c1-11-7-8-16(15(19)9-11)20-17(21)10-23-18(22)14-6-4-5-12(2)13(14)3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyCGBKAAJHWOXTPK-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.55
Rot. Bonds4

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 7968230) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID7968230
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)c(F)c1
InChIInChI=1S/C18H18FNO3/c1-11-7-8-16(15(19)9-11)20-17(21)10-23-18(22)14-6-4-5-12(2)13(14)3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyCGBKAAJHWOXTPK-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23850851
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2-fluoroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611829
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
2-(2-aminoethoxy)-N-(2-fluoro-4-methylphenyl)acetamide
CID 79463499

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate (CID 7968230) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is CGBKAAJHWOXTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-7-8-16(15(19)9-11)20-17(21)10-23-18(22)14-6-4-5-12(2)13(14)3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 7968230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).