3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one

C12H13NO4 — CID 86326055

IUPAC3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CCC(=C(O)O)C2=O)cc1
InChIInChI=1S/C12H13NO4/c1-17-9-4-2-8(3-5-9)13-7-6-10(11(13)14)12(15)16/h2-5,15-16H,6-7H2,1H3
InChIKeyLGDNKACXQZZNIR-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.76
Rot. Bonds2

About 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one

3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 86326055) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID86326055
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CCC(=C(O)O)C2=O)cc1
InChIInChI=1S/C12H13NO4/c1-17-9-4-2-8(3-5-9)13-7-6-10(11(13)14)12(15)16/h2-5,15-16H,6-7H2,1H3
InChIKeyLGDNKACXQZZNIR-UHFFFAOYSA-N
XLogP1.76
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-1-(4-methoxyphenyl)-4-propanoyl-2,3-dihydropyridin-6-one
CID 10732167
4-butanoyl-5-hydroxy-1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 10517527
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-(4-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 64955856
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
3-chloro-N-[6-(4-methoxyphenyl)-7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]propanamide
CID 142710470
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
1-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 175000409
1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 67005013
2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 118184867
1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxoazepan-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 175000389

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 86326055) is 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2CCC(=C(O)O)C2=O)cc1.
What is the InChIKey of 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is LGDNKACXQZZNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-9-4-2-8(3-5-9)13-7-6-10(11(13)14)12(15)16/h2-5,15-16H,6-7H2,1H3.
What are the key properties of 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one?
3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 235.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 86326055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).