3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C21H18N2O3 — CID 67226971

IUPAC3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cc2ccc(-c3cccc(N)c3)o2)cc1OC
InChIInChI=1S/C21H18N2O3/c1-24-20-8-6-14(12-21(20)25-2)16(13-22)11-18-7-9-19(26-18)15-4-3-5-17(23)10-15/h3-12H,23H2,1-2H3
InChIKeyUWJPLCYZTCVGJF-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.61
Rot. Bonds5

About 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 67226971) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID67226971
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cc2ccc(-c3cccc(N)c3)o2)cc1OC
InChIInChI=1S/C21H18N2O3/c1-24-20-8-6-14(12-21(20)25-2)16(13-22)11-18-7-9-19(26-18)15-4-3-5-17(23)10-15/h3-12H,23H2,1-2H3
InChIKeyUWJPLCYZTCVGJF-UHFFFAOYSA-N
XLogP4.61
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228375
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
(Z)-2-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enenitrile
CID 6299125
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)furan-2-yl]prop-2-enenitrile
CID 11965496
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
(E)-2-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 126398203
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
CID 4709574
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 67226971) is 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C(C#N)=Cc2ccc(-c3cccc(N)c3)o2)cc1OC.
What is the InChIKey of 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UWJPLCYZTCVGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-24-20-8-6-14(12-21(20)25-2)16(13-22)11-18-7-9-19(26-18)15-4-3-5-17(23)10-15/h3-12H,23H2,1-2H3.
What are the key properties of 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 346.39 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 67226971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).