[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate

C21H16ClNO5 — CID 4802995

IUPAC[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(COC(=O)c1cccc(O)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H16ClNO5/c22-15-9-10-19(28-17-7-2-1-3-8-17)18(12-15)23-20(25)13-27-21(26)14-5-4-6-16(24)11-14/h1-12,24H,13H2,(H,23,25)
InChIKeyKMSJYXLYISWESB-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.63
Rot. Bonds6

About [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 4802995) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
PubChem CID4802995
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(COC(=O)c1cccc(O)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H16ClNO5/c22-15-9-10-19(28-17-7-2-1-3-8-17)18(12-15)23-20(25)13-27-21(26)14-5-4-6-16(24)11-14/h1-12,24H,13H2,(H,23,25)
InChIKeyKMSJYXLYISWESB-UHFFFAOYSA-N
XLogP4.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4853195
[2-(2-chloroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628238
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2438464
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
methyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]benzoate
CID 2431988
[2-(2-ethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7483736
N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 8702272
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240038

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate (CID 4802995) is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate is O=C(COC(=O)c1cccc(O)c1)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is KMSJYXLYISWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c22-15-9-10-19(28-17-7-2-1-3-8-17)18(12-15)23-20(25)13-27-21(26)14-5-4-6-16(24)11-14/h1-12,24H,13H2,(H,23,25).
What are the key properties of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate?
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 397.81 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 4802995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).