(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C24H28O6 — CID 6149251

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)cc1OC
InChIInChI=1S/C24H28O6/c1-15(2)7-10-17-20(28-4)14-22(30-6)23(24(17)26)18(25)11-8-16-9-12-19(27-3)21(13-16)29-5/h7-9,11-14,26H,10H2,1-6H3/b11-8+
InChIKeyFHZCTGDKXLNXHE-DHZHZOJOSA-N
MW412.48 g/mol
LogP4.83
Rot. Bonds9

About (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 6149251) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
PubChem CID6149251
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)cc1OC
InChIInChI=1S/C24H28O6/c1-15(2)7-10-17-20(28-4)14-22(30-6)23(24(17)26)18(25)11-8-16-9-12-19(27-3)21(13-16)29-5/h7-9,11-14,26H,10H2,1-6H3/b11-8+
InChIKeyFHZCTGDKXLNXHE-DHZHZOJOSA-N
XLogP4.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
CID 155533262
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 86273903
[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 176592755
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 168878103
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 6149251) is (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is FHZCTGDKXLNXHE-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H28O6/c1-15(2)7-10-17-20(28-4)14-22(30-6)23(24(17)26)18(25)11-8-16-9-12-19(27-3)21(13-16)29-5/h7-9,11-14,26H,10H2,1-6H3/b11-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 412.48 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6149251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).