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

C31H37NO6 — CID 11103317

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H37NO6/c1-31(2,3)38-29(35)18-15-23-13-16-25(27(33)20-23)21-32(30(36)24-10-6-5-7-11-24)26-12-8-9-22(19-26)14-17-28(34)37-4/h8-9,12-20,24,33H,5-7,10-11,21H2,1-4H3/b17-14+,18-15+
InChIKeyAMDKVKPMNHPBDM-CJQREAPYSA-N
MW519.64 g/mol
LogP6.05
Rot. Bonds8

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11103317) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11103317
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H37NO6/c1-31(2,3)38-29(35)18-15-23-13-16-25(27(33)20-23)21-32(30(36)24-10-6-5-7-11-24)26-12-8-9-22(19-26)14-17-28(34)37-4/h8-9,12-20,24,33H,5-7,10-11,21H2,1-4H3/b17-14+,18-15+
InChIKeyAMDKVKPMNHPBDM-CJQREAPYSA-N
XLogP6.05
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11103317) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is AMDKVKPMNHPBDM-CJQREAPYSA-N. The full InChI is InChI=1S/C31H37NO6/c1-31(2,3)38-29(35)18-15-23-13-16-25(27(33)20-23)21-32(30(36)24-10-6-5-7-11-24)26-12-8-9-22(19-26)14-17-28(34)37-4/h8-9,12-20,24,33H,5-7,10-11,21H2,1-4H3/b17-14+,18-15+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 519.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11103317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).