(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide

C24H22F2N2O3 — CID 46693005

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc1OC(F)F
InChIInChI=1S/C24H22F2N2O3/c1-2-30-22-16-18(5-9-21(22)31-24(25)26)6-10-23(29)28-20-7-3-17(4-8-20)15-19-11-13-27-14-12-19/h3-14,16,24H,2,15H2,1H3,(H,28,29)/b10-6+
InChIKeyNTLNXLXZBJPHCW-UXBLZVDNSA-N
MW424.45 g/mol
LogP5.32
Rot. Bonds9

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 46693005) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID46693005
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc1OC(F)F
InChIInChI=1S/C24H22F2N2O3/c1-2-30-22-16-18(5-9-21(22)31-24(25)26)6-10-23(29)28-20-7-3-17(4-8-20)15-19-11-13-27-14-12-19/h3-14,16,24H,2,15H2,1H3,(H,28,29)/b10-6+
InChIKeyNTLNXLXZBJPHCW-UXBLZVDNSA-N
XLogP5.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.32
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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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 55906567
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
4-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2392872
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-N-[4-(2-amino-2-oxoethyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 55620260

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide (CID 46693005) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc(Cc3ccncc3)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is NTLNXLXZBJPHCW-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c1-2-30-22-16-18(5-9-21(22)31-24(25)26)6-10-23(29)28-20-7-3-17(4-8-20)15-19-11-13-27-14-12-19/h3-14,16,24H,2,15H2,1H3,(H,28,29)/b10-6+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 424.45 g/mol, XLogP of 5.32, 9 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-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46693005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).