(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide

C21H22F2N2O4 — CID 39573134

IUPAC(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-3-28-19-12-15(7-9-18(19)29-21(22)23)8-10-20(27)24-13-16-5-4-6-17(11-16)25-14(2)26/h4-12,21H,3,13H2,1-2H3,(H,24,27)(H,25,26)/b10-8+
InChIKeyGZUNJSOIHNCTTI-CSKARUKUSA-N
MW404.41 g/mol
LogP3.97
Rot. Bonds9

About (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide

(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide (PubChem CID 39573134) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
PubChem CID39573134
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-3-28-19-12-15(7-9-18(19)29-21(22)23)8-10-20(27)24-13-16-5-4-6-17(11-16)25-14(2)26/h4-12,21H,3,13H2,1-2H3,(H,24,27)(H,25,26)/b10-8+
InChIKeyGZUNJSOIHNCTTI-CSKARUKUSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
CID 55748178
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 39572660
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(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-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
CID 46693005
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide (CID 39573134) is (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The InChIKey is GZUNJSOIHNCTTI-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-3-28-19-12-15(7-9-18(19)29-21(22)23)8-10-20(27)24-13-16-5-4-6-17(11-16)25-14(2)26/h4-12,21H,3,13H2,1-2H3,(H,24,27)(H,25,26)/b10-8+.
What are the key properties of (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 39573134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).