2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile

C19H17NO3 — CID 882546

IUPAC2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
SMILESC=CCc1cc(C=O)cc(OC)c1OCc1ccccc1C#N
InChIInChI=1S/C19H17NO3/c1-3-6-15-9-14(12-21)10-18(22-2)19(15)23-13-17-8-5-4-7-16(17)11-20/h3-5,7-10,12H,1,6,13H2,2H3
InChIKeyOZAJLMWPVYCGRR-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.69
Rot. Bonds7

About 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile

2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile (PubChem CID 882546) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
PubChem CID882546
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
SMILESC=CCc1cc(C=O)cc(OC)c1OCc1ccccc1C#N
InChIInChI=1S/C19H17NO3/c1-3-6-15-9-14(12-21)10-18(22-2)19(15)23-13-17-8-5-4-7-16(17)11-20/h3-5,7-10,12H,1,6,13H2,2H3
InChIKeyOZAJLMWPVYCGRR-UHFFFAOYSA-N
XLogP3.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126012222
2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1019114
2-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 7311779
2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126173286
2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 124532208
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126019345
4-[(2-chlorophenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 580684
2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1003898
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
2-[[2-ethoxy-4-[(Z)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126083038
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126322004
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814

Frequently Asked Questions

What is the IUPAC name of 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile (CID 882546) is 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile is C=CCc1cc(C=O)cc(OC)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile?
The InChIKey is OZAJLMWPVYCGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-6-15-9-14(12-21)10-18(22-2)19(15)23-13-17-8-5-4-7-16(17)11-20/h3-5,7-10,12H,1,6,13H2,2H3.
What are the key properties of 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile?
2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 882546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).