[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C23H26ClNO7 — CID 41070506

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H26ClNO7/c1-28-18-7-5-15(12-19(18)29-2)9-10-25-21(26)14-32-22(27)8-6-16-11-17(24)23(31-4)20(13-16)30-3/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26)/b8-6+
InChIKeyVZVYSYDUMSPEET-SOFGYWHQSA-N
MW463.91 g/mol
LogP3.29
Rot. Bonds11

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 41070506) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID41070506
Molecular FormulaC23H26ClNO7
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H26ClNO7/c1-28-18-7-5-15(12-19(18)29-2)9-10-25-21(26)14-32-22(27)8-6-16-11-17(24)23(31-4)20(13-16)30-3/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26)/b8-6+
InChIKeyVZVYSYDUMSPEET-SOFGYWHQSA-N
XLogP3.29
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2567602
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313416
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 41070506) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VZVYSYDUMSPEET-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H26ClNO7/c1-28-18-7-5-15(12-19(18)29-2)9-10-25-21(26)14-32-22(27)8-6-16-11-17(24)23(31-4)20(13-16)30-3/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26)/b8-6+.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 463.91 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 41070506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).