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

C32H32FNO3 — CID 11733774

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C32H32FNO3/c1-37-31(35)20-19-26-8-6-12-30(22-26)34(32(36)28-9-3-2-4-10-28)23-27-17-14-24(15-18-27)13-16-25-7-5-11-29(33)21-25/h5-8,11-22,28H,2-4,9-10,23H2,1H3/b16-13+,20-19+
InChIKeyDOYVDLYBFCKRNO-ZMUVCXEASA-N
MW497.61 g/mol
LogP7.30
Rot. Bonds8

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11733774) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11733774
Molecular FormulaC32H32FNO3
Molecular Weight497.61 g/mol
Exact Mass497.24
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C32H32FNO3/c1-37-31(35)20-19-26-8-6-12-30(22-26)34(32(36)28-9-3-2-4-10-28)23-27-17-14-24(15-18-27)13-16-25-7-5-11-29(33)21-25/h5-8,11-22,28H,2-4,9-10,23H2,1H3/b16-13+,20-19+
InChIKeyDOYVDLYBFCKRNO-ZMUVCXEASA-N
XLogP7.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11733774) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is DOYVDLYBFCKRNO-ZMUVCXEASA-N. The full InChI is InChI=1S/C32H32FNO3/c1-37-31(35)20-19-26-8-6-12-30(22-26)34(32(36)28-9-3-2-4-10-28)23-27-17-14-24(15-18-27)13-16-25-7-5-11-29(33)21-25/h5-8,11-22,28H,2-4,9-10,23H2,1H3/b16-13+,20-19+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 497.61 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11733774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).