[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C20H20ClNO5 — CID 9200372

IUPAC[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C20H20ClNO5/c1-26-18-12-15(5-7-17(18)23)6-8-20(25)27-13-19(24)22-10-9-14-3-2-4-16(21)11-14/h2-8,11-12,23H,9-10,13H2,1H3,(H,22,24)/b8-6+
InChIKeyCBPPWCLHJVTEAE-SOFGYWHQSA-N
MW389.84 g/mol
LogP2.97
Rot. Bonds8

About [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 9200372) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID9200372
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C20H20ClNO5/c1-26-18-12-15(5-7-17(18)23)6-8-20(25)27-13-19(24)22-10-9-14-3-2-4-16(21)11-14/h2-8,11-12,23H,9-10,13H2,1H3,(H,22,24)/b8-6+
InChIKeyCBPPWCLHJVTEAE-SOFGYWHQSA-N
XLogP2.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663590
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663420
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6041091
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4223042
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 134186866
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847676
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 9200372) is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCCc2cccc(Cl)c2)ccc1O.
What is the InChIKey of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CBPPWCLHJVTEAE-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-26-18-12-15(5-7-17(18)23)6-8-20(25)27-13-19(24)22-10-9-14-3-2-4-16(21)11-14/h2-8,11-12,23H,9-10,13H2,1H3,(H,22,24)/b8-6+.
What are the key properties of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 389.84 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9200372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).