3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one

C17H20O4 — CID 91313320

IUPAC3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)C2=CC(O)CC=C2)cc1OC
InChIInChI=1S/C17H20O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-4,7,9-11,14,18H,5-6,8H2,1-2H3
InChIKeyMBPXIULTFRUOAL-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.45
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one

3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one (PubChem CID 91313320) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one
PubChem CID91313320
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)C2=CC(O)CC=C2)cc1OC
InChIInChI=1S/C17H20O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-4,7,9-11,14,18H,5-6,8H2,1-2H3
InChIKeyMBPXIULTFRUOAL-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one 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

1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
CID 14277990
N'-[3-(3,4-dimethoxyphenyl)propanoyl]cyclopropanecarbohydrazide
CID 26798763
ethyl 3-[cyclopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-2-methylpropanoate
CID 84559233
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-(3,4-dimethoxyphenyl)-N-[2,4-di(propan-2-yl)phenyl]propanamide
CID 34445344
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one (CID 91313320) is 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one is COc1ccc(CCC(=O)C2=CC(O)CC=C2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one?
The InChIKey is MBPXIULTFRUOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-4,7,9-11,14,18H,5-6,8H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one?
3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one has a molecular weight of 288.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one is sourced from PubChem (CID 91313320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).