(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

C31H38O4 — CID 58856683

IUPAC(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
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H38O4/c1-22(2)8-6-9-23(3)10-7-11-24(4)12-18-28-30(35-5)21-19-27(31(28)34)29(33)20-15-25-13-16-26(32)17-14-25/h8,10,12-17,19-21,32,34H,6-7,9,11,18H2,1-5H3/b20-15+,23-10+,24-12+
InChIKeyUNMBTKLXMOYFBM-KSMWOQKUSA-N
MW474.64 g/mol
LogP7.96
Rot. Bonds12

About (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

(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 (PubChem CID 58856683) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58856683
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name(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
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H38O4/c1-22(2)8-6-9-23(3)10-7-11-24(4)12-18-28-30(35-5)21-19-27(31(28)34)29(33)20-15-25-13-16-26(32)17-14-25/h8,10,12-17,19-21,32,34H,6-7,9,11,18H2,1-5H3/b20-15+,23-10+,24-12+
InChIKeyUNMBTKLXMOYFBM-KSMWOQKUSA-N
XLogP7.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118730771
(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]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate
CID 142960819
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 91431621
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
CID 78138070
(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
CID 23110639
(E)-1-[2,4-dihydroxy-3-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398171
1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 162986936
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 69472387
1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
CID 90910133

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (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?
The InChIKey is UNMBTKLXMOYFBM-KSMWOQKUSA-N. The full InChI is InChI=1S/C31H38O4/c1-22(2)8-6-9-23(3)10-7-11-24(4)12-18-28-30(35-5)21-19-27(31(28)34)29(33)20-15-25-13-16-26(32)17-14-25/h8,10,12-17,19-21,32,34H,6-7,9,11,18H2,1-5H3/b20-15+,23-10+,24-12+.
What are the key properties of (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?
(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 has a molecular weight of 474.64 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58856683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).