2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal

C19H22O4 — CID 101441687

IUPAC2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
SMILESCOc1ccc(C(C=O)CCOCc2ccccc2)cc1OC
InChIInChI=1S/C19H22O4/c1-21-18-9-8-16(12-19(18)22-2)17(13-20)10-11-23-14-15-6-4-3-5-7-15/h3-9,12-13,17H,10-11,14H2,1-2H3
InChIKeyLMYMMNODVPVLDL-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.59
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal

2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal (PubChem CID 101441687) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
PubChem CID101441687
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
SMILESCOc1ccc(C(C=O)CCOCc2ccccc2)cc1OC
InChIInChI=1S/C19H22O4/c1-21-18-9-8-16(12-19(18)22-2)17(13-20)10-11-23-14-15-6-4-3-5-7-15/h3-9,12-13,17H,10-11,14H2,1-2H3
InChIKeyLMYMMNODVPVLDL-UHFFFAOYSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine
CID 58945877
3-(3,4-dimethoxyphenyl)-3-phenylmethoxypropanal
CID 102493094
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
N'-[2-(3,4-dimethoxyphenyl)-3-oxopropyl]methanimidamide
CID 129076959
(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol
CID 164671707
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
[(2R)-1-oxo-4-phenylmethoxybutan-2-yl] formate
CID 10922089
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
1-(3,4-dimethoxyphenyl)-2-methyl-3-phenylmethoxypropan-2-amine
CID 12926482

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal (CID 101441687) is 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal is COc1ccc(C(C=O)CCOCc2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal?
The InChIKey is LMYMMNODVPVLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-21-18-9-8-16(12-19(18)22-2)17(13-20)10-11-23-14-15-6-4-3-5-7-15/h3-9,12-13,17H,10-11,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal?
2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal has a molecular weight of 314.38 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal is sourced from PubChem (CID 101441687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).