1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one

C25H30O9 — CID 67519396

IUPAC1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
SMILESCOc1cc(C=CC(=O)C=Cc2cc(OC)c(OCCO)c(OC)c2)cc(OC)c1OCCO
InChIInChI=1S/C25H30O9/c1-29-20-13-17(14-21(30-2)24(20)33-11-9-26)5-7-19(28)8-6-18-15-22(31-3)25(34-12-10-27)23(16-18)32-4/h5-8,13-16,26-27H,9-12H2,1-4H3
InChIKeyOFUFSVPMQSIAGX-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.76
Rot. Bonds14

About 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one

1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one (PubChem CID 67519396) has the molecular formula C25H30O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
PubChem CID67519396
Molecular FormulaC25H30O9
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
SMILESCOc1cc(C=CC(=O)C=Cc2cc(OC)c(OCCO)c(OC)c2)cc(OC)c1OCCO
InChIInChI=1S/C25H30O9/c1-29-20-13-17(14-21(30-2)24(20)33-11-9-26)5-7-19(28)8-6-18-15-22(31-3)25(34-12-10-27)23(16-18)32-4/h5-8,13-16,26-27H,9-12H2,1-4H3
InChIKeyOFUFSVPMQSIAGX-UHFFFAOYSA-N
XLogP2.76
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 15986962
(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
CID 102029680
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one (CID 67519396) is 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one is COc1cc(C=CC(=O)C=Cc2cc(OC)c(OCCO)c(OC)c2)cc(OC)c1OCCO.
What is the InChIKey of 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
The InChIKey is OFUFSVPMQSIAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O9/c1-29-20-13-17(14-21(30-2)24(20)33-11-9-26)5-7-19(28)8-6-18-15-22(31-3)25(34-12-10-27)23(16-18)32-4/h5-8,13-16,26-27H,9-12H2,1-4H3.
What are the key properties of 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one has a molecular weight of 474.51 g/mol, XLogP of 2.76, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 67519396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).