1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

C25H28O4 — CID 74819221

IUPAC1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCCC(C)=CCc1ccc(C(=O)C=Cc2ccccc2O)c(O)c1O
InChIInChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3
InChIKeyUETBQDPDIVULOK-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.93
Rot. Bonds8

About 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 74819221) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID74819221
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCCC(C)=CCc1ccc(C(=O)C=Cc2ccccc2O)c(O)c1O
InChIInChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3
InChIKeyUETBQDPDIVULOK-UHFFFAOYSA-N
XLogP5.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-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

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 42607582
1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
CID 20979885
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 91431621
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 164940293
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 169450958
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one (CID 74819221) is 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCCC(C)=CCc1ccc(C(=O)C=Cc2ccccc2O)c(O)c1O.
What is the InChIKey of 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is UETBQDPDIVULOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3.
What are the key properties of 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 392.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 74819221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).