(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one

C18H14ClNO4 — CID 780335

IUPAC(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H14ClNO4/c1-10(21)15-16(13-4-2-3-5-14(13)19)20(18(24)17(15)23)11-6-8-12(22)9-7-11/h2-9,16,22-23H,1H3/t16-/m1/s1
InChIKeyQDHRXUSXRHIHQT-MRXNPFEDSA-N
MW343.77 g/mol
LogP3.53
Rot. Bonds3

About (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 780335) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID780335
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H14ClNO4/c1-10(21)15-16(13-4-2-3-5-14(13)19)20(18(24)17(15)23)11-6-8-12(22)9-7-11/h2-9,16,22-23H,1H3/t16-/m1/s1
InChIKeyQDHRXUSXRHIHQT-MRXNPFEDSA-N
XLogP3.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1110000
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 3762892
3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3124166
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 7008582
(2R)-2-(2-chlorophenyl)-4-hydroxy-1,3-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 94073203
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
(2R)-3-acetyl-2-(2-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
CID 7387591
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 780335) is (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is QDHRXUSXRHIHQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10(21)15-16(13-4-2-3-5-14(13)19)20(18(24)17(15)23)11-6-8-12(22)9-7-11/h2-9,16,22-23H,1H3/t16-/m1/s1.
What are the key properties of (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 343.77 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 780335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).