1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

C15H16O4 — CID 175414415

IUPAC1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESC=CC(O)=CC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H16O4/c1-4-12(16)10-13(17)7-5-11-6-8-14(18-2)15(9-11)19-3/h4-10,16H,1H2,2-3H3
InChIKeyXYPIDOFSNZWFKF-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.91
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 175414415) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID175414415
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESC=CC(O)=CC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H16O4/c1-4-12(16)10-13(17)7-5-11-6-8-14(18-2)15(9-11)19-3/h4-10,16H,1H2,2-3H3
InChIKeyXYPIDOFSNZWFKF-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
methyl 2-[4-[(1E,3Z,6E)-3-hydroxy-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]acetate
CID 10414053
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (CID 175414415) is 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is C=CC(O)=CC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is XYPIDOFSNZWFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-4-12(16)10-13(17)7-5-11-6-8-14(18-2)15(9-11)19-3/h4-10,16H,1H2,2-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 260.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 175414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).