2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile

C20H18N2O — CID 15847386

IUPAC2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
SMILESCCCCOc1ccc(C(=C(C#N)C#N)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O/c1-2-3-13-23-19-11-9-17(10-12-19)20(18(14-21)15-22)16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3
InChIKeyLBWIIUBQCGRIFL-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.71
Rot. Bonds6

About 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile

2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile (PubChem CID 15847386) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
PubChem CID15847386
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
SMILESCCCCOc1ccc(C(=C(C#N)C#N)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O/c1-2-3-13-23-19-11-9-17(10-12-19)20(18(14-21)15-22)16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3
InChIKeyLBWIIUBQCGRIFL-UHFFFAOYSA-N
XLogP4.71
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
1,4-dibutoxybenzene;phenol
CID 174756360
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
CID 85451941
acetic acid;butoxybenzene
CID 162338086
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile
CID 129233887
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile?
The IUPAC name of 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile (CID 15847386) is 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile?
The canonical SMILES for 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile is CCCCOc1ccc(C(=C(C#N)C#N)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile?
The InChIKey is LBWIIUBQCGRIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-2-3-13-23-19-11-9-17(10-12-19)20(18(14-21)15-22)16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3.
What are the key properties of 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile?
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile has a molecular weight of 302.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile is sourced from PubChem (CID 15847386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).