[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate

C24H23ClN2O5 — CID 1407507

IUPAC[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C24H23ClN2O5/c1-30-22-15-18(13-19(16-26)24(29)27-9-11-31-12-10-27)5-7-21(22)32-23(28)8-6-17-3-2-4-20(25)14-17/h2-5,7,13-15H,6,8-12H2,1H3/b19-13+
InChIKeyAFFHVEMYBOYQOX-CPNJWEJPSA-N
MW454.91 g/mol
LogP3.65
Rot. Bonds7

About [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate (PubChem CID 1407507) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate
PubChem CID1407507
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C24H23ClN2O5/c1-30-22-15-18(13-19(16-26)24(29)27-9-11-31-12-10-27)5-7-21(22)32-23(28)8-6-17-3-2-4-20(25)14-17/h2-5,7,13-15H,6,8-12H2,1H3/b19-13+
InChIKeyAFFHVEMYBOYQOX-CPNJWEJPSA-N
XLogP3.65
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229338
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226222
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
CID 19226608
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19228090
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-propan-2-ylphenoxy)butanoate
CID 19229207
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate
CID 19228192
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate
CID 19227905
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19226844
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 19227819

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate?
The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate (CID 1407507) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate is COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCc1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate?
The InChIKey is AFFHVEMYBOYQOX-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-30-22-15-18(13-19(16-26)24(29)27-9-11-31-12-10-27)5-7-21(22)32-23(28)8-6-17-3-2-4-20(25)14-17/h2-5,7,13-15H,6,8-12H2,1H3/b19-13+.
What are the key properties of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate?
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate has a molecular weight of 454.91 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 1407507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).