tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate

C34H43NO5 — CID 85319699

About tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate (PubChem CID 85319699) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
• PubChem CID: 85319699
• Molecular Formula: C34H43NO5
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.31
• IUPAC Name: tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
• SMILES: CC(C)(C)OC(=O)C=Cc1ccc(CN(C(=O)C2CCCCC2)c2cccc(C=CC(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C34H43NO5/c1-33(2,3)39-30(36)21-19-25-15-17-27(18-16-25)24-35(32(38)28-12-8-7-9-13-28)29-14-10-11-26(23-29)20-22-31(37)40-34(4,5)6/h10-11,14-23,28H,7-9,12-13,24H2,1-6H3
• InChIKey: CNKFSIZBLWQKMB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?

The IUPAC name of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate (CID 85319699) is tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?

The canonical SMILES for tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(CN(C(=O)C2CCCCC2)c2cccc(C=CC(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?

The InChIKey is CNKFSIZBLWQKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO5/c1-33(2,3)39-30(36)21-19-25-15-17-27(18-16-25)24-35(32(38)28-12-8-7-9-13-28)29-14-10-11-26(23-29)20-22-31(37)40-34(4,5)6/h10-11,14-23,28H,7-9,12-13,24H2,1-6H3.

What are the key properties of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?

tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate has a molecular weight of 545.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 85319699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).