[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C20H20ClNO5 — CID 8664801

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1
InChIInChI=1S/C20H20ClNO5/c1-25-17-9-15(10-18(11-17)26-2)5-8-20(24)27-13-19(23)22-12-14-3-6-16(21)7-4-14/h3-11H,12-13H2,1-2H3,(H,22,23)/b8-5+
InChIKeyBQILMAMLSHVOTN-VMPITWQZSA-N
MW389.84 g/mol
LogP3.23
Rot. Bonds8

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664801) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664801
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1
InChIInChI=1S/C20H20ClNO5/c1-25-17-9-15(10-18(11-17)26-2)5-8-20(24)27-13-19(23)22-12-14-3-6-16(21)7-4-14/h3-11H,12-13H2,1-2H3,(H,22,23)/b8-5+
InChIKeyBQILMAMLSHVOTN-VMPITWQZSA-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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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2406417
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018666
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549866
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664801) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BQILMAMLSHVOTN-VMPITWQZSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-25-17-9-15(10-18(11-17)26-2)5-8-20(24)27-13-19(23)22-12-14-3-6-16(21)7-4-14/h3-11H,12-13H2,1-2H3,(H,22,23)/b8-5+.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-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-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).