(2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile

C33H27N3O — CID 140728740

About (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile (PubChem CID 140728740) has the molecular formula C33H27N3O and a molecular weight of 481.60 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile
• PubChem CID: 140728740
• Molecular Formula: C33H27N3O
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.22
• IUPAC Name: (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC2=C1CCCC2C
• InChI: InChI=1S/C33H27N3O/c1-24-10-9-15-30-31(32(23-34)35-2)22-29(37-33(24)30)21-18-25-16-19-28(20-17-25)36(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,16-22,24H,9-10,15H2,1H3/b21-18+,32-31+
• InChIKey: AFSSATDGHBNJAE-MNFAYZTISA-N
• XLogP: 8.85
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile?

The IUPAC name of (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile (CID 140728740) is (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC2=C1CCCC2C.

What is the InChIKey of (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile?

The InChIKey is AFSSATDGHBNJAE-MNFAYZTISA-N. The full InChI is InChI=1S/C33H27N3O/c1-24-10-9-15-30-31(32(23-34)35-2)22-29(37-33(24)30)21-18-25-16-19-28(20-17-25)36(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,16-22,24H,9-10,15H2,1H3/b21-18+,32-31+.

What are the key properties of (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile?

(2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile has a molecular weight of 481.60 g/mol, XLogP of 8.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile is sourced from PubChem (CID 140728740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).