2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile

C26H16ClN3O — CID 71577672

IUPAC2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESN#CC1=C(/N=C/c2ccccc2)Oc2c(ccc3cccnc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H16ClN3O/c27-20-11-8-18(9-12-20)23-21-13-10-19-7-4-14-29-24(19)25(21)31-26(22(23)15-28)30-16-17-5-2-1-3-6-17/h1-14,16,23H/b30-16+
InChIKeyVXUGQXIIFYBOII-OKCVXOCRSA-N
MW421.89 g/mol
LogP6.27
Rot. Bonds3

About 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile

2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile (PubChem CID 71577672) has the molecular formula C26H16ClN3O and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
PubChem CID71577672
Molecular FormulaC26H16ClN3O
Molecular Weight421.89 g/mol
Exact Mass421.10
IUPAC Name2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESN#CC1=C(/N=C/c2ccccc2)Oc2c(ccc3cccnc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H16ClN3O/c27-20-11-8-18(9-12-20)23-21-13-10-19-7-4-14-29-24(19)25(21)31-26(22(23)15-28)30-16-17-5-2-1-3-6-17/h1-14,16,23H/b30-16+
InChIKeyVXUGQXIIFYBOII-OKCVXOCRSA-N
XLogP6.27
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.89
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The IUPAC name of 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile (CID 71577672) is 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The canonical SMILES for 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile is N#CC1=C(/N=C/c2ccccc2)Oc2c(ccc3cccnc23)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The InChIKey is VXUGQXIIFYBOII-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H16ClN3O/c27-20-11-8-18(9-12-20)23-21-13-10-19-7-4-14-29-24(19)25(21)31-26(22(23)15-28)30-16-17-5-2-1-3-6-17/h1-14,16,23H/b30-16+.
What are the key properties of 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile has a molecular weight of 421.89 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile is sourced from PubChem (CID 71577672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).