methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate

C32H35NO4 — CID 11027458

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCCOc1cccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)c1
InChIInChI=1S/C32H35NO4/c1-3-37-30-14-8-12-28(22-30)26-18-15-25(16-19-26)23-33(32(35)27-10-5-4-6-11-27)29-13-7-9-24(21-29)17-20-31(34)36-2/h7-9,12-22,27H,3-6,10-11,23H2,1-2H3/b20-17+
InChIKeyLEHQCLSZXAQHOV-LVZFUZTISA-N
MW497.64 g/mol
LogP7.05
Rot. Bonds9

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11027458) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11027458
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCCOc1cccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)c1
InChIInChI=1S/C32H35NO4/c1-3-37-30-14-8-12-28(22-30)26-18-15-25(16-19-26)23-33(32(35)27-10-5-4-6-11-27)29-13-7-9-24(21-29)17-20-31(34)36-2/h7-9,12-22,27H,3-6,10-11,23H2,1-2H3/b20-17+
InChIKeyLEHQCLSZXAQHOV-LVZFUZTISA-N
XLogP7.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.05
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 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11027458) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is CCOc1cccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is LEHQCLSZXAQHOV-LVZFUZTISA-N. The full InChI is InChI=1S/C32H35NO4/c1-3-37-30-14-8-12-28(22-30)26-18-15-25(16-19-26)23-33(32(35)27-10-5-4-6-11-27)29-13-7-9-24(21-29)17-20-31(34)36-2/h7-9,12-22,27H,3-6,10-11,23H2,1-2H3/b20-17+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 497.64 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11027458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).