[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C21H22FNO6 — CID 2534157

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C21H22FNO6/c1-26-17-10-15(11-18(27-2)21(17)28-3)6-9-20(25)29-13-19(24)23-12-14-4-7-16(22)8-5-14/h4-11H,12-13H2,1-3H3,(H,23,24)/b9-6+
InChIKeyMZRMJPFSPDRSOK-RMKNXTFCSA-N
MW403.41 g/mol
LogP2.72
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 2534157) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID2534157
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C21H22FNO6/c1-26-17-10-15(11-18(27-2)21(17)28-3)6-9-20(25)29-13-19(24)23-12-14-4-7-16(22)8-5-14/h4-11H,12-13H2,1-3H3,(H,23,24)/b9-6+
InChIKeyMZRMJPFSPDRSOK-RMKNXTFCSA-N
XLogP2.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823147
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070506
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
(Z)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74228960

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 2534157) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is MZRMJPFSPDRSOK-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-26-17-10-15(11-18(27-2)21(17)28-3)6-9-20(25)29-13-19(24)23-12-14-4-7-16(22)8-5-14/h4-11H,12-13H2,1-3H3,(H,23,24)/b9-6+.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 403.41 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2534157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).