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

C31H32N2O3 — CID 11016318

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H32N2O3/c1-36-30(34)20-18-25-8-7-12-29(22-25)33(31(35)27-9-3-2-4-10-27)23-26-15-13-24(14-16-26)17-19-28-11-5-6-21-32-28/h5-8,11-22,27H,2-4,9-10,23H2,1H3/b19-17+,20-18+
InChIKeyFHYPJMWYTKIUQE-XPWSMXQVSA-N
MW480.61 g/mol
LogP6.55
Rot. Bonds8

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11016318) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11016318
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H32N2O3/c1-36-30(34)20-18-25-8-7-12-29(22-25)33(31(35)27-9-3-2-4-10-27)23-26-15-13-24(14-16-26)17-19-28-11-5-6-21-32-28/h5-8,11-22,27H,2-4,9-10,23H2,1H3/b19-17+,20-18+
InChIKeyFHYPJMWYTKIUQE-XPWSMXQVSA-N
XLogP6.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.55
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-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11016318) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is FHYPJMWYTKIUQE-XPWSMXQVSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-36-30(34)20-18-25-8-7-12-29(22-25)33(31(35)27-9-3-2-4-10-27)23-26-15-13-24(14-16-26)17-19-28-11-5-6-21-32-28/h5-8,11-22,27H,2-4,9-10,23H2,1H3/b19-17+,20-18+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 480.61 g/mol, XLogP of 6.55, 8 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-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11016318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).