[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C21H22ClNO6 — CID 9018666

IUPAC[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO6/c1-26-17-11-19(28-3)18(27-2)10-15(17)12-23-20(24)13-29-21(25)9-6-14-4-7-16(22)8-5-14/h4-11H,12-13H2,1-3H3,(H,23,24)/b9-6+
InChIKeyLDKLYROEBAVWFW-RMKNXTFCSA-N
MW419.86 g/mol
LogP3.24
Rot. Bonds9

About [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 9018666) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID9018666
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO6/c1-26-17-11-19(28-3)18(27-2)10-15(17)12-23-20(24)13-29-21(25)9-6-14-4-7-16(22)8-5-14/h4-11H,12-13H2,1-3H3,(H,23,24)/b9-6+
InChIKeyLDKLYROEBAVWFW-RMKNXTFCSA-N
XLogP3.24
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.24
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-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155512360
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187346
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 9018666) is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LDKLYROEBAVWFW-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-26-17-11-19(28-3)18(27-2)10-15(17)12-23-20(24)13-29-21(25)9-6-14-4-7-16(22)8-5-14/h4-11H,12-13H2,1-3H3,(H,23,24)/b9-6+.
What are the key properties of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 419.86 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 9018666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).