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

C21H23F2NO3S — CID 30807995

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO3S/c1-4-26-19-13-15(7-11-18(19)27-21(22)23)8-12-20(25)24(2)14-16-5-9-17(28-3)10-6-16/h5-13,21H,4,14H2,1-3H3/b12-8+
InChIKeyTYKGYKIMEYPJFW-XYOKQWHBSA-N
MW407.48 g/mol
LogP5.08
Rot. Bonds9

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

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (PubChem CID 30807995) has the molecular formula C21H23F2NO3S and a molecular weight of 407.48 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
PubChem CID30807995
Molecular FormulaC21H23F2NO3S
Molecular Weight407.48 g/mol
Exact Mass407.14
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO3S/c1-4-26-19-13-15(7-11-18(19)27-21(22)23)8-12-20(25)24(2)14-16-5-9-17(28-3)10-6-16/h5-13,21H,4,14H2,1-3H3/b12-8+
InChIKeyTYKGYKIMEYPJFW-XYOKQWHBSA-N
XLogP5.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.08
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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Related Compounds

4-[[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967021
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798114
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78770386
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 34743820
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647606
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-ethoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 55371994
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (CID 30807995) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The InChIKey is TYKGYKIMEYPJFW-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H23F2NO3S/c1-4-26-19-13-15(7-11-18(19)27-21(22)23)8-12-20(25)24(2)14-16-5-9-17(28-3)10-6-16/h5-13,21H,4,14H2,1-3H3/b12-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 30807995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).