(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide

C17H20F2N2O4 — CID 7911900

IUPAC(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C17H20F2N2O4/c1-3-24-8-4-7-21-16(22)13(11-20)9-12-5-6-14(25-17(18)19)15(10-12)23-2/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H,21,22)/b13-9+
InChIKeyQHIRCYOGYVBWTG-UKTHLTGXSA-N
MW354.35 g/mol
LogP2.75
Rot. Bonds10

About (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide

(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 7911900) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID7911900
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C17H20F2N2O4/c1-3-24-8-4-7-21-16(22)13(11-20)9-12-5-6-14(25-17(18)19)15(10-12)23-2/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H,21,22)/b13-9+
InChIKeyQHIRCYOGYVBWTG-UKTHLTGXSA-N
XLogP2.75
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 18289297
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide (CID 7911900) is (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is QHIRCYOGYVBWTG-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-3-24-8-4-7-21-16(22)13(11-20)9-12-5-6-14(25-17(18)19)15(10-12)23-2/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H,21,22)/b13-9+.
What are the key properties of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 354.35 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 7911900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).