[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C20H20ClNO5 — CID 2343057

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H20ClNO5/c1-25-17-9-7-14(11-18(17)26-2)8-10-20(24)27-13-19(23)22-12-15-5-3-4-6-16(15)21/h3-11H,12-13H2,1-2H3,(H,22,23)/b10-8+
InChIKeyOXBWDWDDKIQFFG-CSKARUKUSA-N
MW389.84 g/mol
LogP3.23
Rot. Bonds8

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2343057) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2343057
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H20ClNO5/c1-25-17-9-7-14(11-18(17)26-2)8-10-20(24)27-13-19(23)22-12-15-5-3-4-6-16(15)21/h3-11H,12-13H2,1-2H3,(H,22,23)/b10-8+
InChIKeyOXBWDWDDKIQFFG-CSKARUKUSA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 2343057) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2Cl)cc1OC.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is OXBWDWDDKIQFFG-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-25-17-9-7-14(11-18(17)26-2)8-10-20(24)27-13-19(23)22-12-15-5-3-4-6-16(15)21/h3-11H,12-13H2,1-2H3,(H,22,23)/b10-8+.
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 389.84 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2343057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).