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

C34H45NO5 — CID 11006123

IUPACtert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)/C=C/c1cccc(N(Cc2ccc(CCC(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C34H45NO5/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/h10-11,14-18,20,22-23,28H,7-9,12-13,19,21,24H2,1-6H3/b22-20+
InChIKeyWNKDYAMTSGUETL-LSDHQDQOSA-N
MW547.74 g/mol
LogP7.43
Rot. Bonds9

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

tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate (PubChem CID 11006123) has the molecular formula C34H45NO5 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate
PubChem CID11006123
Molecular FormulaC34H45NO5
Molecular Weight547.74 g/mol
Exact Mass547.33
IUPAC Nametert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)/C=C/c1cccc(N(Cc2ccc(CCC(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C34H45NO5/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/h10-11,14-18,20,22-23,28H,7-9,12-13,19,21,24H2,1-6H3/b22-20+
InChIKeyWNKDYAMTSGUETL-LSDHQDQOSA-N
XLogP7.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate (CID 11006123) is tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate is CC(C)(C)OC(=O)/C=C/c1cccc(N(Cc2ccc(CCC(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate?
The InChIKey is WNKDYAMTSGUETL-LSDHQDQOSA-N. The full InChI is InChI=1S/C34H45NO5/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/h10-11,14-18,20,22-23,28H,7-9,12-13,19,21,24H2,1-6H3/b22-20+.
What are the key properties of tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate?
tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate has a molecular weight of 547.74 g/mol, XLogP of 7.43, 9 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-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]propanoate is sourced from PubChem (CID 11006123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).