(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine

C28H27F2NO — CID 143784388

IUPAC(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine
SMILES[H]/N=C(/C=C/C=C(C)c1ccc(-c2ccccc2C)c(C(C)(F)F)c1)c1ccccc1OC
InChIInChI=1S/C28H27F2NO/c1-19(11-9-14-26(31)24-13-7-8-15-27(24)32-4)21-16-17-23(25(18-21)28(3,29)30)22-12-6-5-10-20(22)2/h5-18,31H,1-4H3/b14-9+,19-11?,31-26-
InChIKeyVFBLQBLFYVICBI-OHLUXTPBSA-N
MW431.53 g/mol
LogP7.81
Rot. Bonds7

About (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine

(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine (PubChem CID 143784388) has the molecular formula C28H27F2NO and a molecular weight of 431.53 g/mol. Its IUPAC name is (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine
PubChem CID143784388
Molecular FormulaC28H27F2NO
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine
SMILES[H]/N=C(/C=C/C=C(C)c1ccc(-c2ccccc2C)c(C(C)(F)F)c1)c1ccccc1OC
InChIInChI=1S/C28H27F2NO/c1-19(11-9-14-26(31)24-13-7-8-15-27(24)32-4)21-16-17-23(25(18-21)28(3,29)30)22-12-6-5-10-20(22)2/h5-18,31H,1-4H3/b14-9+,19-11?,31-26-
InChIKeyVFBLQBLFYVICBI-OHLUXTPBSA-N
XLogP7.81
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine?
The IUPAC name of (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine (CID 143784388) is (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine.
What is the SMILES notation for (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine?
The canonical SMILES for (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine is [H]/N=C(/C=C/C=C(C)c1ccc(-c2ccccc2C)c(C(C)(F)F)c1)c1ccccc1OC.
What is the InChIKey of (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine?
The InChIKey is VFBLQBLFYVICBI-OHLUXTPBSA-N. The full InChI is InChI=1S/C28H27F2NO/c1-19(11-9-14-26(31)24-13-7-8-15-27(24)32-4)21-16-17-23(25(18-21)28(3,29)30)22-12-6-5-10-20(22)2/h5-18,31H,1-4H3/b14-9+,19-11?,31-26-.
What are the key properties of (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine?
(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine has a molecular weight of 431.53 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 143784388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).