[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C18H18FNO6 — CID 2566490

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C18H18FNO6/c1-23-14-9-16(25-3)15(24-2)8-11(14)18(22)26-10-17(21)20-13-7-5-4-6-12(13)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyFEGUQTPKESEUHU-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.65
Rot. Bonds7

About [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2566490) has the molecular formula C18H18FNO6 and a molecular weight of 363.34 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2566490
Molecular FormulaC18H18FNO6
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C18H18FNO6/c1-23-14-9-16(25-3)15(24-2)8-11(14)18(22)26-10-17(21)20-13-7-5-4-6-12(13)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyFEGUQTPKESEUHU-UHFFFAOYSA-N
XLogP2.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 2566413
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7826073
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924950
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376958
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
[2-(2-fluoroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611829
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[2-(2-fluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229246

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2566490) is [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2F)cc1OC.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is FEGUQTPKESEUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6/c1-23-14-9-16(25-3)15(24-2)8-11(14)18(22)26-10-17(21)20-13-7-5-4-6-12(13)19/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 363.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2566490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).