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

C21H23F2NO5 — CID 55594874

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2cccc(OC)c2OC)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO5/c1-4-28-18-12-14(8-10-16(18)29-21(22)23)9-11-19(25)24-13-15-6-5-7-17(26-2)20(15)27-3/h5-12,21H,4,13H2,1-3H3,(H,24,25)/b11-9+
InChIKeyLLBXXYKKLBOQPV-PKNBQFBNSA-N
MW407.41 g/mol
LogP4.03
Rot. Bonds10

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

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 55594874) has the molecular formula C21H23F2NO5 and a molecular weight of 407.41 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
PubChem CID55594874
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2cccc(OC)c2OC)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO5/c1-4-28-18-12-14(8-10-16(18)29-21(22)23)9-11-19(25)24-13-15-6-5-7-17(26-2)20(15)27-3/h5-12,21H,4,13H2,1-3H3,(H,24,25)/b11-9+
InChIKeyLLBXXYKKLBOQPV-PKNBQFBNSA-N
XLogP4.03
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(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-methoxyphenoxy)ethyl]prop-2-enamide
CID 55587982
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
CID 55748178
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-(4-acetamidophenyl)-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590717
3-(3-ethoxy-4-methoxyphenyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]prop-2-enamide
CID 55742340
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide (CID 55594874) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2cccc(OC)c2OC)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is LLBXXYKKLBOQPV-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-4-28-18-12-14(8-10-16(18)29-21(22)23)9-11-19(25)24-13-15-6-5-7-17(26-2)20(15)27-3/h5-12,21H,4,13H2,1-3H3,(H,24,25)/b11-9+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 407.41 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 55594874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).