[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C22H22FNO5 — CID 16596869

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)c1OC
InChIInChI=1S/C22H22FNO5/c1-27-18-5-3-4-14(20(18)28-2)8-13-19(25)29-21(22(26)24-17-11-12-17)15-6-9-16(23)10-7-15/h3-10,13,17,21H,11-12H2,1-2H3,(H,24,26)/b13-8+
InChIKeyGYCQPPCBDCTHLN-MDWZMJQESA-N
MW399.42 g/mol
LogP3.42
Rot. Bonds8

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 16596869) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID16596869
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)c1OC
InChIInChI=1S/C22H22FNO5/c1-27-18-5-3-4-14(20(18)28-2)8-13-19(25)29-21(22(26)24-17-11-12-17)15-6-9-16(23)10-7-15/h3-10,13,17,21H,11-12H2,1-2H3,(H,24,26)/b13-8+
InChIKeyGYCQPPCBDCTHLN-MDWZMJQESA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.42
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

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974951
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974959
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16589178
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 11934487
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837080
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8871749
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 8004597
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517975
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 16596869) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)c1OC.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GYCQPPCBDCTHLN-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22FNO5/c1-27-18-5-3-4-14(20(18)28-2)8-13-19(25)29-21(22(26)24-17-11-12-17)15-6-9-16(23)10-7-15/h3-10,13,17,21H,11-12H2,1-2H3,(H,24,26)/b13-8+.
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 399.42 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16596869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).