methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C33H39NO7 — CID 11146134

IUPACmethyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(C)=O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H39NO7/c1-23(35)40-29-21-25(16-19-31(37)41-33(2,3)4)14-17-27(29)22-34(32(38)26-11-7-6-8-12-26)28-13-9-10-24(20-28)15-18-30(36)39-5/h9-10,13-21,26H,6-8,11-12,22H2,1-5H3/b18-15+,19-16+
InChIKeyOZBPCJJAKAVSMQ-GTLAIDDRSA-N
MW561.68 g/mol
LogP6.27
Rot. Bonds9

About methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 11146134) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID11146134
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Namemethyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(C)=O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H39NO7/c1-23(35)40-29-21-25(16-19-31(37)41-33(2,3)4)14-17-27(29)22-34(32(38)26-11-7-6-8-12-26)28-13-9-10-24(20-28)15-18-30(36)39-5/h9-10,13-21,26H,6-8,11-12,22H2,1-5H3/b18-15+,19-16+
InChIKeyOZBPCJJAKAVSMQ-GTLAIDDRSA-N
XLogP6.27
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate 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 methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 11146134) is methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(C)=O)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is OZBPCJJAKAVSMQ-GTLAIDDRSA-N. The full InChI is InChI=1S/C33H39NO7/c1-23(35)40-29-21-25(16-19-31(37)41-33(2,3)4)14-17-27(29)22-34(32(38)26-11-7-6-8-12-26)28-13-9-10-24(20-28)15-18-30(36)39-5/h9-10,13-21,26H,6-8,11-12,22H2,1-5H3/b18-15+,19-16+.
What are the key properties of methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 561.68 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[2-acetyloxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11146134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).