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

C18H18FNO5 — CID 46924880

IUPAC[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2C)c1OC
InChIInChI=1S/C18H18FNO5/c1-11-9-12(19)7-8-14(11)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyYYFVNMQNOVAIEA-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.95
Rot. Bonds6

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

[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 46924880) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID46924880
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2C)c1OC
InChIInChI=1S/C18H18FNO5/c1-11-9-12(19)7-8-14(11)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyYYFVNMQNOVAIEA-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-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503695
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569608
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2662050
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 46924880) is [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2C)c1OC.
What is the InChIKey of [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is YYFVNMQNOVAIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-11-9-12(19)7-8-14(11)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-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-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 46924880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).