tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate

C33H37F3N2O4 — CID 168905080

IUPACtert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
SMILESCC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C33H37F3N2O4/c1-7-22(2)17-18-37-29-23(3)28(25-13-15-27(16-14-25)41-33(34,35)36)19-26(20-38-31(39)42-32(4,5)6)30(29)40-21-24-11-9-8-10-12-24/h8-19H,7,20-21H2,1-6H3,(H,38,39)/b22-17+,37-18+
InChIKeyOKKCKDCNCSXWOG-XVDROENOSA-N
MW582.66 g/mol
LogP9.22
Rot. Bonds10

About tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate

tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate (PubChem CID 168905080) has the molecular formula C33H37F3N2O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
PubChem CID168905080
Molecular FormulaC33H37F3N2O4
Molecular Weight582.66 g/mol
Exact Mass582.27
IUPAC Nametert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
SMILESCC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C33H37F3N2O4/c1-7-22(2)17-18-37-29-23(3)28(25-13-15-27(16-14-25)41-33(34,35)36)19-26(20-38-31(39)42-32(4,5)6)30(29)40-21-24-11-9-8-10-12-24/h8-19H,7,20-21H2,1-6H3,(H,38,39)/b22-17+,37-18+
InChIKeyOKKCKDCNCSXWOG-XVDROENOSA-N
XLogP9.22
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate (CID 168905080) is tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate is CC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC(=O)OC(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
The InChIKey is OKKCKDCNCSXWOG-XVDROENOSA-N. The full InChI is InChI=1S/C33H37F3N2O4/c1-7-22(2)17-18-37-29-23(3)28(25-13-15-27(16-14-25)41-33(34,35)36)19-26(20-38-31(39)42-32(4,5)6)30(29)40-21-24-11-9-8-10-12-24/h8-19H,7,20-21H2,1-6H3,(H,38,39)/b22-17+,37-18+.
What are the key properties of tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate has a molecular weight of 582.66 g/mol, XLogP of 9.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 168905080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).