tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate

C26H30F2N2O2 — CID 144506006

IUPACtert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate
SMILESC=C/N=C(C(=C/C)\c1ccc(C)cc1)/C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30F2N2O2/c1-7-22(19-11-9-17(3)10-12-19)24(29-8-2)23(30-25(31)32-26(4,5)6)15-18-13-20(27)16-21(28)14-18/h7-14,16,23H,2,15H2,1,3-6H3,(H,30,31)/b22-7-,29-24+
InChIKeyZJFBWQRZWDJPFP-LRTXVNRYSA-N
MW440.53 g/mol
LogP6.40
Rot. Bonds7

About tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate

tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate (PubChem CID 144506006) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate
PubChem CID144506006
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Nametert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate
SMILESC=C/N=C(C(=C/C)\c1ccc(C)cc1)/C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30F2N2O2/c1-7-22(19-11-9-17(3)10-12-19)24(29-8-2)23(30-25(31)32-26(4,5)6)15-18-13-20(27)16-21(28)14-18/h7-14,16,23H,2,15H2,1,3-6H3,(H,30,31)/b22-7-,29-24+
InChIKeyZJFBWQRZWDJPFP-LRTXVNRYSA-N
XLogP6.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate (CID 144506006) is tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate is C=C/N=C(C(=C/C)\c1ccc(C)cc1)/C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate?
The InChIKey is ZJFBWQRZWDJPFP-LRTXVNRYSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-7-22(19-11-9-17(3)10-12-19)24(29-8-2)23(30-25(31)32-26(4,5)6)15-18-13-20(27)16-21(28)14-18/h7-14,16,23H,2,15H2,1,3-6H3,(H,30,31)/b22-7-,29-24+.
What are the key properties of tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate?
tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate has a molecular weight of 440.53 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate is sourced from PubChem (CID 144506006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).