[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

C19H19ClFNO4 — CID 8986241

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H19ClFNO4/c1-12(2)25-10-13-3-5-14(6-4-13)19(24)26-11-18(23)22-17-8-7-15(21)9-16(17)20/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChIKeyLQJURLJDRPKCJQ-UHFFFAOYSA-N
MW379.82 g/mol
LogP4.20
Rot. Bonds7

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8986241) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8986241
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H19ClFNO4/c1-12(2)25-10-13-3-5-14(6-4-13)19(24)26-11-18(23)22-17-8-7-15(21)9-16(17)20/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChIKeyLQJURLJDRPKCJQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986234
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 18209174
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165548
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985692
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537940

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8986241) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is LQJURLJDRPKCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c1-12(2)25-10-13-3-5-14(6-4-13)19(24)26-11-18(23)22-17-8-7-15(21)9-16(17)20/h3-9,12H,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 379.82 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8986241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).