1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone

C15H16O3 — CID 152779609

IUPAC1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
SMILESCOC1(O)C=CC(C(=O)Cc2ccccc2)=CC1
InChIInChI=1S/C15H16O3/c1-18-15(17)9-7-13(8-10-15)14(16)11-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3
InChIKeyNUIBFOPWXOIAJM-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone

1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone (PubChem CID 152779609) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
PubChem CID152779609
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
SMILESCOC1(O)C=CC(C(=O)Cc2ccccc2)=CC1
InChIInChI=1S/C15H16O3/c1-18-15(17)9-7-13(8-10-15)14(16)11-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3
InChIKeyNUIBFOPWXOIAJM-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
CID 167578330
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
CID 159058422
1,1-difluorocyclopropane;2-phenylacetic acid
CID 165403189
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
1,3-diphenyl(213C)propan-2-one
CID 100945080
CID 172801156
CID 172801156
1-(6-methylcyclohexa-1,5-dien-1-yl)-2-phenylethanone
CID 145337056
1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 154137421
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
1-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-phenylethanone
CID 68974432
benzene;1-phenylpropan-2-one
CID 21430852

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone (CID 152779609) is 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone is COC1(O)C=CC(C(=O)Cc2ccccc2)=CC1.
What is the InChIKey of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone?
The InChIKey is NUIBFOPWXOIAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-18-15(17)9-7-13(8-10-15)14(16)11-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3.
What are the key properties of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone?
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone has a molecular weight of 244.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone is sourced from PubChem (CID 152779609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).