[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C20H20FNO5 — CID 9491472

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCc2ccccc2F)c1OC
InChIInChI=1S/C20H20FNO5/c1-25-17-9-5-7-14(20(17)26-2)10-11-19(24)27-13-18(23)22-12-15-6-3-4-8-16(15)21/h3-11H,12-13H2,1-2H3,(H,22,23)/b11-10+
InChIKeyMPGNFYXMSYKWBW-ZHACJKMWSA-N
MW373.38 g/mol
LogP2.72
Rot. Bonds8

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 9491472) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID9491472
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCc2ccccc2F)c1OC
InChIInChI=1S/C20H20FNO5/c1-25-17-9-5-7-14(20(17)26-2)10-11-19(24)27-13-18(23)22-12-15-6-3-4-8-16(15)21/h3-11H,12-13H2,1-2H3,(H,22,23)/b11-10+
InChIKeyMPGNFYXMSYKWBW-ZHACJKMWSA-N
XLogP2.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.72
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

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 40577587
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837020
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7628591
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 9491472) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccccc2F)c1OC.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MPGNFYXMSYKWBW-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-25-17-9-5-7-14(20(17)26-2)10-11-19(24)27-13-18(23)22-12-15-6-3-4-8-16(15)21/h3-11H,12-13H2,1-2H3,(H,22,23)/b11-10+.
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 373.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9491472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).