tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate

C31H39NO4 — CID 11038288

IUPACtert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
SMILESCOC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H39NO4/c1-31(2,3)36-29(33)20-19-24-15-17-26(18-16-24)23-32(30(34)27-12-6-5-7-13-27)28-14-8-10-25(22-28)11-9-21-35-4/h8-11,14-20,22,27H,5-7,12-13,21,23H2,1-4H3/b11-9+,20-19+
InChIKeyCRTNUDOZCYUBJM-XIGCGSTFSA-N
MW489.66 g/mol
LogP6.81
Rot. Bonds9

About tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate (PubChem CID 11038288) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
PubChem CID11038288
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Nametert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
SMILESCOC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H39NO4/c1-31(2,3)36-29(33)20-19-24-15-17-26(18-16-24)23-32(30(34)27-12-6-5-7-13-27)28-14-8-10-25(22-28)11-9-21-35-4/h8-11,14-20,22,27H,5-7,12-13,21,23H2,1-4H3/b11-9+,20-19+
InChIKeyCRTNUDOZCYUBJM-XIGCGSTFSA-N
XLogP6.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate (CID 11038288) is tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate is COC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
The InChIKey is CRTNUDOZCYUBJM-XIGCGSTFSA-N. The full InChI is InChI=1S/C31H39NO4/c1-31(2,3)36-29(33)20-19-24-15-17-26(18-16-24)23-32(30(34)27-12-6-5-7-13-27)28-14-8-10-25(22-28)11-9-21-35-4/h8-11,14-20,22,27H,5-7,12-13,21,23H2,1-4H3/b11-9+,20-19+.
What are the key properties of tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate has a molecular weight of 489.66 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxyprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 11038288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).