[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C24H28ClNO6 — CID 55422546

IUPAC[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC(C)C(=O)NCCc2ccc(OC)cc2)cc(Cl)c1OC
InChIInChI=1S/C24H28ClNO6/c1-5-31-21-15-18(14-20(25)23(21)30-4)8-11-22(27)32-16(2)24(28)26-13-12-17-6-9-19(29-3)10-7-17/h6-11,14-16H,5,12-13H2,1-4H3,(H,26,28)/b11-8+
InChIKeyJOHFNGHSBYDAOH-DHZHZOJOSA-N
MW461.94 g/mol
LogP4.06
Rot. Bonds11

About [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 55422546) has the molecular formula C24H28ClNO6 and a molecular weight of 461.94 g/mol. Its IUPAC name is [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID55422546
Molecular FormulaC24H28ClNO6
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Name[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC(C)C(=O)NCCc2ccc(OC)cc2)cc(Cl)c1OC
InChIInChI=1S/C24H28ClNO6/c1-5-31-21-15-18(14-20(25)23(21)30-4)8-11-22(27)32-16(2)24(28)26-13-12-17-6-9-19(29-3)10-7-17/h6-11,14-16H,5,12-13H2,1-4H3,(H,26,28)/b11-8+
InChIKeyJOHFNGHSBYDAOH-DHZHZOJOSA-N
XLogP4.06
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.06
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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 46622994
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9391700
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
N'-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55344133
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757627
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
(2S)-2-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733858

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 55422546) is [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OC(C)C(=O)NCCc2ccc(OC)cc2)cc(Cl)c1OC.
What is the InChIKey of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is JOHFNGHSBYDAOH-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H28ClNO6/c1-5-31-21-15-18(14-20(25)23(21)30-4)8-11-22(27)32-16(2)24(28)26-13-12-17-6-9-19(29-3)10-7-17/h6-11,14-16H,5,12-13H2,1-4H3,(H,26,28)/b11-8+.
What are the key properties of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 461.94 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55422546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).