tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate

C37H38F3NO4 — CID 145199731

IUPACtert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate
SMILESCC/C(=C(/c1ccc(OCCNC(=O)OC(C)(C)C)cc1)c1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H38F3NO4/c1-5-33(27-11-17-30(18-12-27)37(38,39)40)34(29-15-21-32(22-16-29)44-25-26-9-7-6-8-10-26)28-13-19-31(20-14-28)43-24-23-41-35(42)45-36(2,3)4/h6-22H,5,23-25H2,1-4H3,(H,41,42)/b34-33+
InChIKeyMHJHPEYHZUGGFM-JEIPZWNWSA-N
MW617.71 g/mol
LogP9.56
Rot. Bonds11

About tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate (PubChem CID 145199731) has the molecular formula C37H38F3NO4 and a molecular weight of 617.71 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate
PubChem CID145199731
Molecular FormulaC37H38F3NO4
Molecular Weight617.71 g/mol
Exact Mass617.28
IUPAC Nametert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate
SMILESCC/C(=C(/c1ccc(OCCNC(=O)OC(C)(C)C)cc1)c1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H38F3NO4/c1-5-33(27-11-17-30(18-12-27)37(38,39)40)34(29-15-21-32(22-16-29)44-25-26-9-7-6-8-10-26)28-13-19-31(20-14-28)43-24-23-41-35(42)45-36(2,3)4/h6-22H,5,23-25H2,1-4H3,(H,41,42)/b34-33+
InChIKeyMHJHPEYHZUGGFM-JEIPZWNWSA-N
XLogP9.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate with MolForge

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Related Compounds

1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene
CID 140928916
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 67653312
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
CID 175353524
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-methyl-N-[4-[(Z)-1-phenyl-2-(4-phenylmethoxyphenyl)but-1-enyl]phenyl]propanamide
CID 127048622
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate (CID 145199731) is tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate is CC/C(=C(/c1ccc(OCCNC(=O)OC(C)(C)C)cc1)c1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate?
The InChIKey is MHJHPEYHZUGGFM-JEIPZWNWSA-N. The full InChI is InChI=1S/C37H38F3NO4/c1-5-33(27-11-17-30(18-12-27)37(38,39)40)34(29-15-21-32(22-16-29)44-25-26-9-7-6-8-10-26)28-13-19-31(20-14-28)43-24-23-41-35(42)45-36(2,3)4/h6-22H,5,23-25H2,1-4H3,(H,41,42)/b34-33+.
What are the key properties of tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate has a molecular weight of 617.71 g/mol, XLogP of 9.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 145199731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).