(2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine

C26H23FN2O — CID 90138335

IUPAC(2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine
SMILESC/N=C/C(=C\C=C(/C)c1c(C)ccc2c1oc1nc(C)ccc12)c1ccc(F)cc1
InChIInChI=1S/C26H23FN2O/c1-16(5-8-20(15-28-4)19-9-11-21(27)12-10-19)24-17(2)6-13-22-23-14-7-18(3)29-26(23)30-25(22)24/h5-15H,1-4H3/b16-5+,20-8+,28-15+
InChIKeyAHNOSCXSEHQULG-ZEQSHURNSA-N
MW398.48 g/mol
LogP6.92
Rot. Bonds4

About (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine

(2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine (PubChem CID 90138335) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine
PubChem CID90138335
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name(2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine
SMILESC/N=C/C(=C\C=C(/C)c1c(C)ccc2c1oc1nc(C)ccc12)c1ccc(F)cc1
InChIInChI=1S/C26H23FN2O/c1-16(5-8-20(15-28-4)19-9-11-21(27)12-10-19)24-17(2)6-13-22-23-14-7-18(3)29-26(23)30-25(22)24/h5-15H,1-4H3/b16-5+,20-8+,28-15+
InChIKeyAHNOSCXSEHQULG-ZEQSHURNSA-N
XLogP6.92
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine (CID 90138335) is (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine is C/N=C/C(=C\C=C(/C)c1c(C)ccc2c1oc1nc(C)ccc12)c1ccc(F)cc1.
What is the InChIKey of (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine?
The InChIKey is AHNOSCXSEHQULG-ZEQSHURNSA-N. The full InChI is InChI=1S/C26H23FN2O/c1-16(5-8-20(15-28-4)19-9-11-21(27)12-10-19)24-17(2)6-13-22-23-14-7-18(3)29-26(23)30-25(22)24/h5-15H,1-4H3/b16-5+,20-8+,28-15+.
What are the key properties of (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine?
(2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine has a molecular weight of 398.48 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(2,7-dimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2-(4-fluorophenyl)-N-methylhexa-2,4-dien-1-imine is sourced from PubChem (CID 90138335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).