1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one

C36H36N4O4 — CID 56969527

IUPAC1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C4C(=O)N(C5CCCCC5)C4/C=C/c4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C36H36N4O4/c1-43-31-18-12-27(13-19-31)15-23-34(41)28-16-20-32(21-17-28)44-25-29-24-39(38-37-29)35-33(22-14-26-8-4-2-5-9-26)40(36(35)42)30-10-6-3-7-11-30/h2,4-5,8-9,12-24,30,33,35H,3,6-7,10-11,25H2,1H3/b22-14+,23-15+
InChIKeyHFVZEZJEOWPQCD-HOFJZWJUSA-N
MW588.71 g/mol
LogP6.56
Rot. Bonds11

About 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one

1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 56969527) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID56969527
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Name1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C4C(=O)N(C5CCCCC5)C4/C=C/c4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C36H36N4O4/c1-43-31-18-12-27(13-19-31)15-23-34(41)28-16-20-32(21-17-28)44-25-29-24-39(38-37-29)35-33(22-14-26-8-4-2-5-9-26)40(36(35)42)30-10-6-3-7-11-30/h2,4-5,8-9,12-24,30,33,35H,3,6-7,10-11,25H2,1H3/b22-14+,23-15+
InChIKeyHFVZEZJEOWPQCD-HOFJZWJUSA-N
XLogP6.56
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 56969527) is 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one is COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(C4C(=O)N(C5CCCCC5)C4/C=C/c4ccccc4)nn3)cc2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is HFVZEZJEOWPQCD-HOFJZWJUSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-43-31-18-12-27(13-19-31)15-23-34(41)28-16-20-32(21-17-28)44-25-29-24-39(38-37-29)35-33(22-14-26-8-4-2-5-9-26)40(36(35)42)30-10-6-3-7-11-30/h2,4-5,8-9,12-24,30,33,35H,3,6-7,10-11,25H2,1H3/b22-14+,23-15+.
What are the key properties of 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 588.71 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 56969527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).