[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate

C24H24N2O7 — CID 19226608

IUPAC[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H24N2O7/c1-29-19-5-4-6-20(30-2)22(19)24(28)33-18-8-7-16(14-21(18)31-3)13-17(15-25)23(27)26-9-11-32-12-10-26/h4-8,13-14H,9-12H2,1-3H3/b17-13+
InChIKeyWIQMPOMOKOAKEM-GHRIWEEISA-N
MW452.46 g/mol
LogP2.70
Rot. Bonds7

About [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate (PubChem CID 19226608) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
PubChem CID19226608
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H24N2O7/c1-29-19-5-4-6-20(30-2)22(19)24(28)33-18-8-7-16(14-21(18)31-3)13-17(15-25)23(27)26-9-11-32-12-10-26/h4-8,13-14H,9-12H2,1-3H3/b17-13+
InChIKeyWIQMPOMOKOAKEM-GHRIWEEISA-N
XLogP2.70
TPSA107.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-dimethoxybenzoate
CID 19226593
[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] 2-chloroacetate
CID 19226222
[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] 3-(4-methoxyphenyl)propanoate
CID 19229338
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate
CID 1407507
[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] 6-bromo-2-oxochromene-3-carboxylate
CID 19227465
[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] 4-(4-ethylphenoxy)butanoate
CID 19228192
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-propan-2-ylphenoxy)butanoate
CID 19229207

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate (CID 19226608) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate is COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1c(OC)cccc1OC.
What is the InChIKey of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate?
The InChIKey is WIQMPOMOKOAKEM-GHRIWEEISA-N. The full InChI is InChI=1S/C24H24N2O7/c1-29-19-5-4-6-20(30-2)22(19)24(28)33-18-8-7-16(14-21(18)31-3)13-17(15-25)23(27)26-9-11-32-12-10-26/h4-8,13-14H,9-12H2,1-3H3/b17-13+.
What are the key properties of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate?
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate has a molecular weight of 452.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2,6-dimethoxybenzoate is sourced from PubChem (CID 19226608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).