N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol

C29H32F3NO2S — CID 143784288

IUPACN-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol
SMILESC=C(C/N=C(\C)c1ccccc1CC(F)(F)F)c1ccc(-c2ccc(OC)cc2OC)c(C)c1.CS
InChIInChI=1S/C28H28F3NO2.CH4S/c1-18-14-21(10-12-24(18)26-13-11-23(33-4)15-27(26)34-5)19(2)17-32-20(3)25-9-7-6-8-22(25)16-28(29,30)31;1-2/h6-15H,2,16-17H2,1,3-5H3;2H,1H3/b32-20+;
InChIKeyGIJXQERNJBMJET-AFMAXSDVSA-N
MW515.64 g/mol
LogP7.85
Rot. Bonds8

About N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol

N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol (PubChem CID 143784288) has the molecular formula C29H32F3NO2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol.

Molecular Properties

Compound NameN-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol
PubChem CID143784288
Molecular FormulaC29H32F3NO2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC NameN-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol
SMILESC=C(C/N=C(\C)c1ccccc1CC(F)(F)F)c1ccc(-c2ccc(OC)cc2OC)c(C)c1.CS
InChIInChI=1S/C28H28F3NO2.CH4S/c1-18-14-21(10-12-24(18)26-13-11-23(33-4)15-27(26)34-5)19(2)17-32-20(3)25-9-7-6-8-22(25)16-28(29,30)31;1-2/h6-15H,2,16-17H2,1,3-5H3;2H,1H3/b32-20+;
InChIKeyGIJXQERNJBMJET-AFMAXSDVSA-N
XLogP7.85
TPSA30.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
1-(2-ethylphenyl)-N-methylethanimine;3-(2-methoxy-4-prop-1-en-2-ylphenyl)-4-methylthiophene
CID 143784293
1-[2-(2,4-dimethoxyphenyl)-5-[(Z)-pent-2-en-2-yl]phenyl]propan-1-one
CID 143579292
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
methyl 2-(2,4-dimethoxyphenyl)benzoate
CID 14078327
[4-(2,4-dimethoxyphenyl)-3-methylphenyl]methanamine
CID 66479632
2-[N-[2-(2,5-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]phenol
CID 171084714
4-(2,4-dimethoxyphenyl)-3-fluorobenzoic acid
CID 53211675
1-[2-(2,4-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647044
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid
CID 91553986
1-(2,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 39370180

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol?
The IUPAC name of N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol (CID 143784288) is N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol.
What is the SMILES notation for N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol?
The canonical SMILES for N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol is C=C(C/N=C(\C)c1ccccc1CC(F)(F)F)c1ccc(-c2ccc(OC)cc2OC)c(C)c1.CS.
What is the InChIKey of N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol?
The InChIKey is GIJXQERNJBMJET-AFMAXSDVSA-N. The full InChI is InChI=1S/C28H28F3NO2.CH4S/c1-18-14-21(10-12-24(18)26-13-11-23(33-4)15-27(26)34-5)19(2)17-32-20(3)25-9-7-6-8-22(25)16-28(29,30)31;1-2/h6-15H,2,16-17H2,1,3-5H3;2H,1H3/b32-20+;.
What are the key properties of N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol?
N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol has a molecular weight of 515.64 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine;methanethiol is sourced from PubChem (CID 143784288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).