(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

C20H21FN2O4 — CID 9441423

IUPAC(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1OC
InChIInChI=1S/C20H21FN2O4/c1-23(13-18(24)22-16-10-8-15(21)9-11-16)19(25)12-7-14-5-4-6-17(26-2)20(14)27-3/h4-12H,13H2,1-3H3,(H,22,24)/b12-7+
InChIKeyUENBVDMRUOQUIE-KPKJPENVSA-N
MW372.40 g/mol
LogP2.95
Rot. Bonds7

About (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9441423) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9441423
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1OC
InChIInChI=1S/C20H21FN2O4/c1-23(13-18(24)22-16-10-8-15(21)9-11-16)19(25)12-7-14-5-4-6-17(26-2)20(14)27-3/h4-12H,13H2,1-3H3,(H,22,24)/b12-7+
InChIKeyUENBVDMRUOQUIE-KPKJPENVSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.95
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-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
(E)-3-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438334
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469672
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7936437
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9409894
(E)-3-(2-fluorophenyl)-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]prop-2-enamide
CID 9220533

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9441423) is (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is COc1cccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is UENBVDMRUOQUIE-KPKJPENVSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-23(13-18(24)22-16-10-8-15(21)9-11-16)19(25)12-7-14-5-4-6-17(26-2)20(14)27-3/h4-12H,13H2,1-3H3,(H,22,24)/b12-7+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 372.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9441423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).