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

C13H14O3 — CID 175699870

IUPAC1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)C=Cc1ccc(OC)cc1OC
InChIInChI=1S/C13H14O3/c1-4-11(14)7-5-10-6-8-12(15-2)9-13(10)16-3/h4-9H,1H2,2-3H3
InChIKeyGTOGHONLSFMKBK-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.47
Rot. Bonds5

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

1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 175699870) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID175699870
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)C=Cc1ccc(OC)cc1OC
InChIInChI=1S/C13H14O3/c1-4-11(14)7-5-10-6-8-12(15-2)9-13(10)16-3/h4-9H,1H2,2-3H3
InChIKeyGTOGHONLSFMKBK-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
sodium (2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoate
CID 23662890
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 11012991
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604525

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one (CID 175699870) is 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one is C=CC(=O)C=Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is GTOGHONLSFMKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-11(14)7-5-10-6-8-12(15-2)9-13(10)16-3/h4-9H,1H2,2-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one?
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 218.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 175699870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).