(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide

C23H27F2NO4 — CID 55748178

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2cccc(COC(C)C)c2)ccc1OC(F)F
InChIInChI=1S/C23H27F2NO4/c1-4-28-21-13-17(8-10-20(21)30-23(24)25)9-11-22(27)26-14-18-6-5-7-19(12-18)15-29-16(2)3/h5-13,16,23H,4,14-15H2,1-3H3,(H,26,27)/b11-9+
InChIKeySMLJYKBZLRSDRM-PKNBQFBNSA-N
MW419.47 g/mol
LogP4.94
Rot. Bonds11

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

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide (PubChem CID 55748178) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
PubChem CID55748178
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2cccc(COC(C)C)c2)ccc1OC(F)F
InChIInChI=1S/C23H27F2NO4/c1-4-28-21-13-17(8-10-20(21)30-23(24)25)9-11-22(27)26-14-18-6-5-7-19(12-18)15-29-16(2)3/h5-13,16,23H,4,14-15H2,1-3H3,(H,26,27)/b11-9+
InChIKeySMLJYKBZLRSDRM-PKNBQFBNSA-N
XLogP4.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.94
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)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863711
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 37157625
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
CID 55587982
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide (CID 55748178) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2cccc(COC(C)C)c2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is SMLJYKBZLRSDRM-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-4-28-21-13-17(8-10-20(21)30-23(24)25)9-11-22(27)26-14-18-6-5-7-19(12-18)15-29-16(2)3/h5-13,16,23H,4,14-15H2,1-3H3,(H,26,27)/b11-9+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 419.47 g/mol, XLogP of 4.94, 11 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-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55748178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).