[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C17H16ClNO5 — CID 3634245

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Cl)ccc2O)c1C
InChIInChI=1S/C17H16ClNO5/c1-8-15(10(3)20)9(2)19-16(8)14(22)7-24-17(23)12-6-11(18)4-5-13(12)21/h4-6,19,21H,7H2,1-3H3
InChIKeyBKWUVNUFZQMULM-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.23
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 3634245) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID3634245
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Cl)ccc2O)c1C
InChIInChI=1S/C17H16ClNO5/c1-8-15(10(3)20)9(2)19-16(8)14(22)7-24-17(23)12-6-11(18)4-5-13(12)21/h4-6,19,21H,7H2,1-3H3
InChIKeyBKWUVNUFZQMULM-UHFFFAOYSA-N
XLogP3.23
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2699776
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4008225
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564204
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840810
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 3634245) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(Cl)ccc2O)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is BKWUVNUFZQMULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-8-15(10(3)20)9(2)19-16(8)14(22)7-24-17(23)12-6-11(18)4-5-13(12)21/h4-6,19,21H,7H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 349.77 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 3634245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).