[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate

C17H16FNO4 — CID 46924950

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)c(C)c1
InChIInChI=1S/C17H16FNO4/c1-11-9-12(22-2)7-8-13(11)17(21)23-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyCVUQHCNBVUGVNH-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.94
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate

[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate (PubChem CID 46924950) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
PubChem CID46924950
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)c(C)c1
InChIInChI=1S/C17H16FNO4/c1-11-9-12(22-2)7-8-13(11)17(21)23-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyCVUQHCNBVUGVNH-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944
[2-(2-fluoroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611829
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924977
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887503
[2-(2-fluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229246
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dimethoxybenzoate
CID 2505093

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate (CID 46924950) is [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccccc2F)c(C)c1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate?
The InChIKey is CVUQHCNBVUGVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-11-9-12(22-2)7-8-13(11)17(21)23-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate has a molecular weight of 317.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate is sourced from PubChem (CID 46924950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).