[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C20H20FNO4 — CID 7788234

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H20FNO4/c1-25-18-4-2-3-16(13-18)7-10-20(24)26-14-19(23)22-12-11-15-5-8-17(21)9-6-15/h2-10,13H,11-12,14H2,1H3,(H,22,23)/b10-7+
InChIKeyODAKFXUOCRJJJP-JXMROGBWSA-N
MW357.38 g/mol
LogP2.75
Rot. Bonds8

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7788234) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7788234
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H20FNO4/c1-25-18-4-2-3-16(13-18)7-10-20(24)26-14-19(23)22-12-11-15-5-8-17(21)9-6-15/h2-10,13H,11-12,14H2,1H3,(H,22,23)/b10-7+
InChIKeyODAKFXUOCRJJJP-JXMROGBWSA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.75
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

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883145
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823245
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4591582
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604891
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 7788234) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is ODAKFXUOCRJJJP-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-25-18-4-2-3-16(13-18)7-10-20(24)26-14-19(23)22-12-11-15-5-8-17(21)9-6-15/h2-10,13H,11-12,14H2,1H3,(H,22,23)/b10-7+.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 357.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7788234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).