(Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine

C35H27F8NO2 — CID 143980026

IUPAC(Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine
SMILESC/C=C(C)\C=N\C(=C/CC)c1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C35H27F8NO2/c1-4-6-32(44-20-21(3)5-2)24-9-14-27(29(36)18-24)22-7-11-25(12-8-22)34(39,40)45-26-13-15-28(30(37)19-26)23-10-16-33(31(38)17-23)46-35(41,42)43/h5-20H,4H2,1-3H3/b21-5-,32-6-,44-20+
InChIKeyOWRPWXLCLGAXRP-LHUYGLRCSA-N
MW645.59 g/mol
LogP11.25
Rot. Bonds10

About (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine

(Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine (PubChem CID 143980026) has the molecular formula C35H27F8NO2 and a molecular weight of 645.59 g/mol. Its IUPAC name is (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine
PubChem CID143980026
Molecular FormulaC35H27F8NO2
Molecular Weight645.59 g/mol
Exact Mass645.19
IUPAC Name(Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine
SMILESC/C=C(C)\C=N\C(=C/CC)c1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C35H27F8NO2/c1-4-6-32(44-20-21(3)5-2)24-9-14-27(29(36)18-24)22-7-11-25(12-8-22)34(39,40)45-26-13-15-28(30(37)19-26)23-10-16-33(31(38)17-23)46-35(41,42)43/h5-20H,4H2,1-3H3/b21-5-,32-6-,44-20+
InChIKeyOWRPWXLCLGAXRP-LHUYGLRCSA-N
XLogP11.25
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.59
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine with MolForge

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Related Compounds

1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 59328660
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329909
5-[difluoro-[4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 59329551
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328031
4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene
CID 59328546
5-(4-butoxyphenyl)-2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328856
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 59329592
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 135223702
5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123383126
4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329770
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328861
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine?
The IUPAC name of (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine (CID 143980026) is (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine is C/C=C(C)\C=N\C(=C/CC)c1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)c(F)c1.
What is the InChIKey of (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine?
The InChIKey is OWRPWXLCLGAXRP-LHUYGLRCSA-N. The full InChI is InChI=1S/C35H27F8NO2/c1-4-6-32(44-20-21(3)5-2)24-9-14-27(29(36)18-24)22-7-11-25(12-8-22)34(39,40)45-26-13-15-28(30(37)19-26)23-10-16-33(31(38)17-23)46-35(41,42)43/h5-20H,4H2,1-3H3/b21-5-,32-6-,44-20+.
What are the key properties of (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine?
(Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine has a molecular weight of 645.59 g/mol, XLogP of 11.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-1-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]phenyl]-3-fluorophenyl]but-1-enyl]-2-methylbut-2-en-1-imine is sourced from PubChem (CID 143980026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).