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

C18H18O5 — CID 123189211

IUPAC3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)C(C=O)c2ccccc2OC)c(OC)c1
InChIInChI=1S/C18H18O5/c1-21-12-8-9-14(17(10-12)23-3)18(20)15(11-19)13-6-4-5-7-16(13)22-2/h4-11,15H,1-3H3
InChIKeyVJMWOJYZLZJDAQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.88
Rot. Bonds7

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

3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal (PubChem CID 123189211) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal
PubChem CID123189211
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)C(C=O)c2ccccc2OC)c(OC)c1
InChIInChI=1S/C18H18O5/c1-21-12-8-9-14(17(10-12)23-3)18(20)15(11-19)13-6-4-5-7-16(13)22-2/h4-11,15H,1-3H3
InChIKeyVJMWOJYZLZJDAQ-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

(2R)-2-amino-1-(2,4-dimethoxyphenyl)-2-phenylethanone
CID 104890975
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoate
CID 6947027
3-chloro-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 86190919
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,4-dimethoxybenzamide
CID 26907594
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
1-(2,4-dimethoxyphenyl)-2-hydroxy-2-(4-hydroxyphenyl)ethanone
CID 91509834
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
2-(2,5-dimethoxyphenyl)propanal
CID 596766
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal (CID 123189211) is 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal is COc1ccc(C(=O)C(C=O)c2ccccc2OC)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal?
The InChIKey is VJMWOJYZLZJDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-12-8-9-14(17(10-12)23-3)18(20)15(11-19)13-6-4-5-7-16(13)22-2/h4-11,15H,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal?
3-(2,4-dimethoxyphenyl)-2-(2-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 3-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-3-oxopropanal is sourced from PubChem (CID 123189211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).