2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal

C18H18O5 — CID 58695400

IUPAC2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)C(C=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C18H18O5/c1-21-14-6-4-12(5-7-14)18(20)17(11-19)13-8-15(22-2)10-16(9-13)23-3/h4-11,17H,1-3H3
InChIKeyCHYKAMBVKHSWCF-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.88
Rot. Bonds7

About 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal

2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal (PubChem CID 58695400) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal
PubChem CID58695400
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)C(C=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C18H18O5/c1-21-14-6-4-12(5-7-14)18(20)17(11-19)13-8-15(22-2)10-16(9-13)23-3/h4-11,17H,1-3H3
InChIKeyCHYKAMBVKHSWCF-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
CID 16742886
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
4-methoxybenzoic acid;hydrobromide
CID 172731707
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal (CID 58695400) is 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal is COc1ccc(C(=O)C(C=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal?
The InChIKey is CHYKAMBVKHSWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-14-6-4-12(5-7-14)18(20)17(11-19)13-8-15(22-2)10-16(9-13)23-3/h4-11,17H,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal?
2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal has a molecular weight of 314.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-oxopropanal is sourced from PubChem (CID 58695400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).