1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene

C23H28O3 — CID 143845030

IUPAC1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene
SMILESC/C=C\C=C(/C)c1ccccc1C.COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C13H16.C10H12O3/c1-4-5-8-11(2)13-10-7-6-9-12(13)3;1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-10H,1-3H3;4-6H,1-3H3/b5-4-,11-8+;
InChIKeyJETLQBRQULVWQV-ZENMCMQFSA-N
MW352.47 g/mol
LogP5.88
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene

1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene (PubChem CID 143845030) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene
PubChem CID143845030
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene
SMILESC/C=C\C=C(/C)c1ccccc1C.COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C13H16.C10H12O3/c1-4-5-8-11(2)13-10-7-6-9-12(13)3;1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-10H,1-3H3;4-6H,1-3H3/b5-4-,11-8+;
InChIKeyJETLQBRQULVWQV-ZENMCMQFSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
(2E)-4-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)penta-2,4-dienoic acid
CID 88570224
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
1-[4-methoxy-3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 9257709
N-(5-acetyl-2-ethoxyphenyl)-2-methylbenzamide
CID 82156333
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 923611
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene?
The IUPAC name of 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene (CID 143845030) is 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene is C/C=C\C=C(/C)c1ccccc1C.COc1ccc(C(C)=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene?
The InChIKey is JETLQBRQULVWQV-ZENMCMQFSA-N. The full InChI is InChI=1S/C13H16.C10H12O3/c1-4-5-8-11(2)13-10-7-6-9-12(13)3;1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-10H,1-3H3;4-6H,1-3H3/b5-4-,11-8+;.
What are the key properties of 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene?
1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene has a molecular weight of 352.47 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene is sourced from PubChem (CID 143845030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).