[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

C18H18FNO5 — CID 7561072

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H18FNO5/c1-11-4-5-12(8-15(11)19)20-17(21)10-25-18(22)14-9-13(23-2)6-7-16(14)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNGMZWCUPSFDKRP-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.95
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (PubChem CID 7561072) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
PubChem CID7561072
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H18FNO5/c1-11-4-5-12(8-15(11)19)20-17(21)10-25-18(22)14-9-13(23-2)6-7-16(14)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNGMZWCUPSFDKRP-UHFFFAOYSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584358
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586962
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2454502
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561076
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (CID 7561072) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The InChIKey is NGMZWCUPSFDKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-11-4-5-12(8-15(11)19)20-17(21)10-25-18(22)14-9-13(23-2)6-7-16(14)24-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate has a molecular weight of 347.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7561072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).