(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C28H25N3O — CID 151054862

IUPAC(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCCc1nc2c(C)cccc2n1-c1ccc2c(c1)COc1ccccc1/C2=C(\C)C#N
InChIInChI=1S/C28H25N3O/c1-4-8-26-30-28-18(2)9-7-11-24(28)31(26)21-13-14-22-20(15-21)17-32-25-12-6-5-10-23(25)27(22)19(3)16-29/h5-7,9-15H,4,8,17H2,1-3H3/b27-19+
InChIKeyMEXADVXQRDKVKE-ZXVVBBHZSA-N
MW419.53 g/mol
LogP6.52
Rot. Bonds3

About (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 151054862) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID151054862
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCCc1nc2c(C)cccc2n1-c1ccc2c(c1)COc1ccccc1/C2=C(\C)C#N
InChIInChI=1S/C28H25N3O/c1-4-8-26-30-28-18(2)9-7-11-24(28)31(26)21-13-14-22-20(15-21)17-32-25-12-6-5-10-23(25)27(22)19(3)16-29/h5-7,9-15H,4,8,17H2,1-3H3/b27-19+
InChIKeyMEXADVXQRDKVKE-ZXVVBBHZSA-N
XLogP6.52
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 151054862) is (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCCc1nc2c(C)cccc2n1-c1ccc2c(c1)COc1ccccc1/C2=C(\C)C#N.
What is the InChIKey of (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is MEXADVXQRDKVKE-ZXVVBBHZSA-N. The full InChI is InChI=1S/C28H25N3O/c1-4-8-26-30-28-18(2)9-7-11-24(28)31(26)21-13-14-22-20(15-21)17-32-25-12-6-5-10-23(25)27(22)19(3)16-29/h5-7,9-15H,4,8,17H2,1-3H3/b27-19+.
What are the key properties of (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 419.53 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-(4-methyl-2-propylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 151054862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).