3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

C20H19FN2O3 — CID 4805984

IUPAC3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCc2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C20H19FN2O3/c1-25-19-14-16(4-8-18(19)26-13-11-22)5-9-20(24)23-12-10-15-2-6-17(21)7-3-15/h2-9,14H,10,12-13H2,1H3,(H,23,24)
InChIKeyOIRZUMDGQTYFFX-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.11
Rot. Bonds8

About 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 4805984) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID4805984
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCc2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C20H19FN2O3/c1-25-19-14-16(4-8-18(19)26-13-11-22)5-9-20(24)23-12-10-15-2-6-17(21)7-3-15/h2-9,14H,10,12-13H2,1H3,(H,23,24)
InChIKeyOIRZUMDGQTYFFX-UHFFFAOYSA-N
XLogP3.11
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.11
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-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058334
1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8942215
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 9304211
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480698
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
N-[2-(4-fluorophenyl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7478784

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 4805984) is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is COc1cc(C=CC(=O)NCCc2ccc(F)cc2)ccc1OCC#N.
What is the InChIKey of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is OIRZUMDGQTYFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-25-19-14-16(4-8-18(19)26-13-11-22)5-9-20(24)23-12-10-15-2-6-17(21)7-3-15/h2-9,14H,10,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 354.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 4805984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).