5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione

C15H16O5 — CID 146459311

IUPAC5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)C(=CO)C(=O)C2)c(OC)c1
InChIInChI=1S/C15H16O5/c1-19-10-3-4-11(15(7-10)20-2)9-5-13(17)12(8-16)14(18)6-9/h3-4,7-9,16H,5-6H2,1-2H3/b12-8-
InChIKeyQRFCJSHBNXFBER-WQLSENKSSA-N
MW276.29 g/mol
LogP2.16
Rot. Bonds3

About 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione

5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione (PubChem CID 146459311) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
PubChem CID146459311
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)C(=CO)C(=O)C2)c(OC)c1
InChIInChI=1S/C15H16O5/c1-19-10-3-4-11(15(7-10)20-2)9-5-13(17)12(8-16)14(18)6-9/h3-4,7-9,16H,5-6H2,1-2H3/b12-8-
InChIKeyQRFCJSHBNXFBER-WQLSENKSSA-N
XLogP2.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(2,4-dimethoxyphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 40713699
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 135645250
2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 135574548
(7R)-7-(2,4-dimethoxyphenyl)-2-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 28629638
3-(2,4-dimethoxyphenyl)cyclopentan-1-amine
CID 64503651
(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7445342
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40900113
(7R)-2-anilino-7-(2,4-dimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629810
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
5-amino-6-(2,4-dimethoxyphenyl)piperidin-2-one
CID 64541230
3-(2,4-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 169498250

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione (CID 146459311) is 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione is COc1ccc(C2CC(=O)C(=CO)C(=O)C2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
The InChIKey is QRFCJSHBNXFBER-WQLSENKSSA-N. The full InChI is InChI=1S/C15H16O5/c1-19-10-3-4-11(15(7-10)20-2)9-5-13(17)12(8-16)14(18)6-9/h3-4,7-9,16H,5-6H2,1-2H3/b12-8-.
What are the key properties of 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione has a molecular weight of 276.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 146459311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).