1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine

C25H18N2O2 — CID 53315559

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine
SMILESC(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H18N2O2/c1-2-4-23-22(3-1)20(13-14-26-23)9-5-18-6-10-21(11-7-18)27-16-19-8-12-24-25(15-19)29-17-28-24/h1-16H,17H2/b9-5+,27-16+
InChIKeyRULMYVCNVVIJDA-PHZJYGDASA-N
MW378.43 g/mol
LogP5.88
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine

1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine (PubChem CID 53315559) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine
PubChem CID53315559
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine
SMILESC(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H18N2O2/c1-2-4-23-22(3-1)20(13-14-26-23)9-5-18-6-10-21(11-7-18)27-16-19-8-12-24-25(15-19)29-17-28-24/h1-16H,17H2/b9-5+,27-16+
InChIKeyRULMYVCNVVIJDA-PHZJYGDASA-N
XLogP5.88
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.88
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 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine (CID 53315559) is 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine is C(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine?
The InChIKey is RULMYVCNVVIJDA-PHZJYGDASA-N. The full InChI is InChI=1S/C25H18N2O2/c1-2-4-23-22(3-1)20(13-14-26-23)9-5-18-6-10-21(11-7-18)27-16-19-8-12-24-25(15-19)29-17-28-24/h1-16H,17H2/b9-5+,27-16+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine?
1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine has a molecular weight of 378.43 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine is sourced from PubChem (CID 53315559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).