3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile

C25H23N3O2 — CID 6149702

IUPAC3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile
SMILESCc1ccc(C2=C/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)c(C)c1
InChIInChI=1S/C25H23N3O2/c1-18-5-10-23(19(2)15-18)24-17-21(25(29)30-24)16-20-6-8-22(9-7-20)28(13-3-11-26)14-4-12-27/h5-10,15-17H,3-4,13-14H2,1-2H3/b21-16-
InChIKeyBNZZCHLHIJZRFV-PGMHBOJBSA-N
MW397.48 g/mol
LogP4.92
Rot. Bonds7

About 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile (PubChem CID 6149702) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile
PubChem CID6149702
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile
SMILESCc1ccc(C2=C/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)c(C)c1
InChIInChI=1S/C25H23N3O2/c1-18-5-10-23(19(2)15-18)24-17-21(25(29)30-24)16-20-6-8-22(9-7-20)28(13-3-11-26)14-4-12-27/h5-10,15-17H,3-4,13-14H2,1-2H3/b21-16-
InChIKeyBNZZCHLHIJZRFV-PGMHBOJBSA-N
XLogP4.92
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile (CID 6149702) is 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile is Cc1ccc(C2=C/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)c(C)c1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile?
The InChIKey is BNZZCHLHIJZRFV-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18-5-10-23(19(2)15-18)24-17-21(25(29)30-24)16-20-6-8-22(9-7-20)28(13-3-11-26)14-4-12-27/h5-10,15-17H,3-4,13-14H2,1-2H3/b21-16-.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile has a molecular weight of 397.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile is sourced from PubChem (CID 6149702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).