(E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide

C26H27FN2O3 — CID 45215137

IUPAC(E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCOCC(C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C26H27FN2O3/c1-20(19-31-2)32-25-8-4-6-23(16-25)18-29(17-22-11-13-28-14-12-22)26(30)10-9-21-5-3-7-24(27)15-21/h3-16,20H,17-19H2,1-2H3/b10-9+
InChIKeyWOYLHCUDKKWPCF-MDZDMXLPSA-N
MW434.51 g/mol
LogP4.88
Rot. Bonds10

About (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 45215137) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID45215137
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name(E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCOCC(C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C26H27FN2O3/c1-20(19-31-2)32-25-8-4-6-23(16-25)18-29(17-22-11-13-28-14-12-22)26(30)10-9-21-5-3-7-24(27)15-21/h3-16,20H,17-19H2,1-2H3/b10-9+
InChIKeyWOYLHCUDKKWPCF-MDZDMXLPSA-N
XLogP4.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.88
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 (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 45215137) is (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide is COCC(C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is WOYLHCUDKKWPCF-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-20(19-31-2)32-25-8-4-6-23(16-25)18-29(17-22-11-13-28-14-12-22)26(30)10-9-21-5-3-7-24(27)15-21/h3-16,20H,17-19H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 434.51 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 45215137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).