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

C28H28N2O3 — CID 11091466

IUPACmethyl (E)-3-[3-[2-methylpropanoyl-[[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)C(C)C)c1
InChIInChI=1S/C28H28N2O3/c1-21(2)28(32)30(26-9-6-7-23(19-26)15-17-27(31)33-3)20-24-12-10-22(11-13-24)14-16-25-8-4-5-18-29-25/h4-19,21H,20H2,1-3H3/b16-14+,17-15+
InChIKeyPLLOUMRDXDSKRH-YXLFCKQPSA-N
MW440.54 g/mol
LogP5.63
Rot. Bonds8

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

methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11091466) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11091466
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Namemethyl (E)-3-[3-[2-methylpropanoyl-[[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)C(C)C)c1
InChIInChI=1S/C28H28N2O3/c1-21(2)28(32)30(26-9-6-7-23(19-26)15-17-27(31)33-3)20-24-12-10-22(11-13-24)14-16-25-8-4-5-18-29-25/h4-19,21H,20H2,1-3H3/b16-14+,17-15+
InChIKeyPLLOUMRDXDSKRH-YXLFCKQPSA-N
XLogP5.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.63
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-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11091466) is methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-methylpropanoyl-[[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)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is PLLOUMRDXDSKRH-YXLFCKQPSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-21(2)28(32)30(26-9-6-7-23(19-26)15-17-27(31)33-3)20-24-12-10-22(11-13-24)14-16-25-8-4-5-18-29-25/h4-19,21H,20H2,1-3H3/b16-14+,17-15+.
What are the key properties of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 5.63, 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-[2-methylpropanoyl-[[4-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11091466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).