(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide

C21H23F2NO5 — CID 55587982

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCOc2cccc(OC)c2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO5/c1-3-27-19-13-15(7-9-18(19)29-21(22)23)8-10-20(25)24-11-12-28-17-6-4-5-16(14-17)26-2/h4-10,13-14,21H,3,11-12H2,1-2H3,(H,24,25)/b10-8+
InChIKeyGUQMZVADBLFMSH-CSKARUKUSA-N
MW407.41 g/mol
LogP3.90
Rot. Bonds11

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide (PubChem CID 55587982) 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-methoxyphenoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
PubChem CID55587982
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCOc2cccc(OC)c2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO5/c1-3-27-19-13-15(7-9-18(19)29-21(22)23)8-10-20(25)24-11-12-28-17-6-4-5-16(14-17)26-2/h4-10,13-14,21H,3,11-12H2,1-2H3,(H,24,25)/b10-8+
InChIKeyGUQMZVADBLFMSH-CSKARUKUSA-N
XLogP3.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76867422
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 30752288
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798114
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
(E)-N-[2-(3-fluorophenoxy)ethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35094165
(E)-N-(2,5-diethoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26179996

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide (CID 55587982) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCCOc2cccc(OC)c2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide?
The InChIKey is GUQMZVADBLFMSH-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-3-27-19-13-15(7-9-18(19)29-21(22)23)8-10-20(25)24-11-12-28-17-6-4-5-16(14-17)26-2/h4-10,13-14,21H,3,11-12H2,1-2H3,(H,24,25)/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide has a molecular weight of 407.41 g/mol, XLogP of 3.90, 11 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-methoxyphenoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 55587982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).