[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate

C26H26N2O4 — CID 166186960

IUPAC[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)CC(C)c3ccncc3)c2)c1
InChIInChI=1S/C26H26N2O4/c1-19(22-11-13-27-14-12-22)15-26(30)32-18-21-6-3-7-23(16-21)28-25(29)10-9-20-5-4-8-24(17-20)31-2/h3-14,16-17,19H,15,18H2,1-2H3,(H,28,29)/b10-9+
InChIKeyWEOOJUMNILISFH-MDZDMXLPSA-N
MW430.50 g/mol
LogP4.98
Rot. Bonds9

About [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate

[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate (PubChem CID 166186960) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Name[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate
PubChem CID166186960
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)CC(C)c3ccncc3)c2)c1
InChIInChI=1S/C26H26N2O4/c1-19(22-11-13-27-14-12-22)15-26(30)32-18-21-6-3-7-23(16-21)28-25(29)10-9-20-5-4-8-24(17-20)31-2/h3-14,16-17,19H,15,18H2,1-2H3,(H,28,29)/b10-9+
InChIKeyWEOOJUMNILISFH-MDZDMXLPSA-N
XLogP4.98
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate?
The IUPAC name of [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate (CID 166186960) is [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate.
What is the SMILES notation for [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate?
The canonical SMILES for [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate is COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)CC(C)c3ccncc3)c2)c1.
What is the InChIKey of [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate?
The InChIKey is WEOOJUMNILISFH-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-19(22-11-13-27-14-12-22)15-26(30)32-18-21-6-3-7-23(16-21)28-25(29)10-9-20-5-4-8-24(17-20)31-2/h3-14,16-17,19H,15,18H2,1-2H3,(H,28,29)/b10-9+.
What are the key properties of [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate?
[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate has a molecular weight of 430.50 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl 3-pyridin-4-ylbutanoate is sourced from PubChem (CID 166186960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).