(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide

C17H16F2N2O3 — CID 39953641

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccncc2)ccc1OC(F)F
InChIInChI=1S/C17H16F2N2O3/c1-2-23-15-11-12(3-5-14(15)24-17(18)19)4-6-16(22)21-13-7-9-20-10-8-13/h3-11,17H,2H2,1H3,(H,20,21,22)/b6-4+
InChIKeyVHVVYGHODDJPOZ-GQCTYLIASA-N
MW334.32 g/mol
LogP3.73
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide (PubChem CID 39953641) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
PubChem CID39953641
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccncc2)ccc1OC(F)F
InChIInChI=1S/C17H16F2N2O3/c1-2-23-15-11-12(3-5-14(15)24-17(18)19)4-6-16(22)21-13-7-9-20-10-8-13/h3-11,17H,2H2,1H3,(H,20,21,22)/b6-4+
InChIKeyVHVVYGHODDJPOZ-GQCTYLIASA-N
XLogP3.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide (CID 39953641) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccncc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide?
The InChIKey is VHVVYGHODDJPOZ-GQCTYLIASA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-2-23-15-11-12(3-5-14(15)24-17(18)19)4-6-16(22)21-13-7-9-20-10-8-13/h3-11,17H,2H2,1H3,(H,20,21,22)/b6-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide has a molecular weight of 334.32 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 39953641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).