(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one

C13H16O3 — CID 103454091

IUPAC(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C13H16O3/c1-4-5-6-12(14)11-8-7-10(15-2)9-13(11)16-3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyUYBLPMJWLZRCOZ-AATRIKPKSA-N
MW220.27 g/mol
LogP2.85
Rot. Bonds5

About (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one

(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one (PubChem CID 103454091) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one
PubChem CID103454091
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C13H16O3/c1-4-5-6-12(14)11-8-7-10(15-2)9-13(11)16-3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyUYBLPMJWLZRCOZ-AATRIKPKSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.85
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

(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
(E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one;hydrochloride
CID 6446753

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one (CID 103454091) is (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one is CC/C=C/C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one?
The InChIKey is UYBLPMJWLZRCOZ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-6-12(14)11-8-7-10(15-2)9-13(11)16-3/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one is sourced from PubChem (CID 103454091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).