N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine

C45H39NOS — CID 146506301

IUPACN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine
SMILESC=C(/C=C(\N=C(/C)c1ccc(Oc2ccc(-c3ccc(SC)c(-c4ccccc4CC)c3)cc2)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H39NOS/c1-5-34-14-12-13-19-42(34)43-31-39(24-29-45(43)48-4)37-22-27-41(28-23-37)47-40-25-20-36(21-26-40)33(3)46-44(38-17-10-7-11-18-38)30-32(2)35-15-8-6-9-16-35/h6-31H,2,5H2,1,3-4H3/b44-30-,46-33+
InChIKeyWLVWRPLNRHASLZ-DAQDLILESA-N
MW641.88 g/mol
LogP12.66
Rot. Bonds11

About N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine

N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine (PubChem CID 146506301) has the molecular formula C45H39NOS and a molecular weight of 641.88 g/mol. Its IUPAC name is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine
PubChem CID146506301
Molecular FormulaC45H39NOS
Molecular Weight641.88 g/mol
Exact Mass641.28
IUPAC NameN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine
SMILESC=C(/C=C(\N=C(/C)c1ccc(Oc2ccc(-c3ccc(SC)c(-c4ccccc4CC)c3)cc2)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H39NOS/c1-5-34-14-12-13-19-42(34)43-31-39(24-29-45(43)48-4)37-22-27-41(28-23-37)47-40-25-20-36(21-26-40)33(3)46-44(38-17-10-7-11-18-38)30-32(2)35-15-8-6-9-16-35/h6-31H,2,5H2,1,3-4H3/b44-30-,46-33+
InChIKeyWLVWRPLNRHASLZ-DAQDLILESA-N
XLogP12.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.88
LogP ≤ 512.66
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'}

Analyze N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine 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 N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine?
The IUPAC name of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine (CID 146506301) is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine.
What is the SMILES notation for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine?
The canonical SMILES for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine is C=C(/C=C(\N=C(/C)c1ccc(Oc2ccc(-c3ccc(SC)c(-c4ccccc4CC)c3)cc2)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine?
The InChIKey is WLVWRPLNRHASLZ-DAQDLILESA-N. The full InChI is InChI=1S/C45H39NOS/c1-5-34-14-12-13-19-42(34)43-31-39(24-29-45(43)48-4)37-22-27-41(28-23-37)47-40-25-20-36(21-26-40)33(3)46-44(38-17-10-7-11-18-38)30-32(2)35-15-8-6-9-16-35/h6-31H,2,5H2,1,3-4H3/b44-30-,46-33+.
What are the key properties of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine?
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine has a molecular weight of 641.88 g/mol, XLogP of 12.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine is sourced from PubChem (CID 146506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).