(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C27H22ClN3O2 — CID 69017940

IUPAC(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCOc1nc2c(Cl)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N
InChIInChI=1S/C27H22ClN3O2/c1-3-32-27-30-26-22(28)8-6-9-23(26)31(27)15-18-11-12-20-19(13-18)16-33-24-10-5-4-7-21(24)25(20)17(2)14-29/h4-13H,3,15-16H2,1-2H3/b25-17-
InChIKeyFJLKALBFOLOCCQ-UQQQWYQISA-N
MW455.95 g/mol
LogP6.37
Rot. Bonds4

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

(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 69017940) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID69017940
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC Name(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESCCOc1nc2c(Cl)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N
InChIInChI=1S/C27H22ClN3O2/c1-3-32-27-30-26-22(28)8-6-9-23(26)31(27)15-18-11-12-20-19(13-18)16-33-24-10-5-4-7-21(24)25(20)17(2)14-29/h4-13H,3,15-16H2,1-2H3/b25-17-
InChIKeyFJLKALBFOLOCCQ-UQQQWYQISA-N
XLogP6.37
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 69017940) is (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is CCOc1nc2c(Cl)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(/C)C#N.
What is the InChIKey of (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is FJLKALBFOLOCCQ-UQQQWYQISA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-3-32-27-30-26-22(28)8-6-9-23(26)31(27)15-18-11-12-20-19(13-18)16-33-24-10-5-4-7-21(24)25(20)17(2)14-29/h4-13H,3,15-16H2,1-2H3/b25-17-.
What are the key properties of (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 455.95 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[8-[(4-chloro-2-ethoxybenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 69017940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).