1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one

C20H20O4 — CID 78694145

IUPAC1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cccc(C=CC(=O)C=Cc2cccc(OC)c2OC)c1
InChIInChI=1S/C20H20O4/c1-22-18-8-4-6-15(14-18)10-12-17(21)13-11-16-7-5-9-19(23-2)20(16)24-3/h4-14H,1-3H3
InChIKeySRRCJNQQNFTDOK-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.01
Rot. Bonds7

About 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one

1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 78694145) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID78694145
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cccc(C=CC(=O)C=Cc2cccc(OC)c2OC)c1
InChIInChI=1S/C20H20O4/c1-22-18-8-4-6-15(14-18)10-12-17(21)13-11-16-7-5-9-19(23-2)20(16)24-3/h4-14H,1-3H3
InChIKeySRRCJNQQNFTDOK-UHFFFAOYSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 127040112
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one (CID 78694145) is 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one is COc1cccc(C=CC(=O)C=Cc2cccc(OC)c2OC)c1.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is SRRCJNQQNFTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-22-18-8-4-6-15(14-18)10-12-17(21)13-11-16-7-5-9-19(23-2)20(16)24-3/h4-14H,1-3H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one?
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 324.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 78694145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).