[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C16H13ClFNO4 — CID 2538331

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFNO4/c17-13-7-12(18)5-6-14(13)19-15(21)9-23-16(22)11-3-1-10(8-20)2-4-11/h1-7,20H,8-9H2,(H,19,21)
InChIKeyQTYGYXGMAYRUKK-UHFFFAOYSA-N
MW337.73 g/mol
LogP2.77
Rot. Bonds5

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

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538331) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538331
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFNO4/c17-13-7-12(18)5-6-14(13)19-15(21)9-23-16(22)11-3-1-10(8-20)2-4-11/h1-7,20H,8-9H2,(H,19,21)
InChIKeyQTYGYXGMAYRUKK-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165548
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 18209174
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538331) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is QTYGYXGMAYRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c17-13-7-12(18)5-6-14(13)19-15(21)9-23-16(22)11-3-1-10(8-20)2-4-11/h1-7,20H,8-9H2,(H,19,21).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 337.73 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 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-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).