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

C24H20N2O6 — CID 19227458

IUPAC[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H20N2O6/c1-29-21-13-16(12-18(15-25)23(27)26-8-10-30-11-9-26)6-7-20(21)32-24(28)22-14-17-4-2-3-5-19(17)31-22/h2-7,12-14H,8-11H2,1H3/b18-12+
InChIKeyOWBULXNKTMRLQS-LDADJPATSA-N
MW432.43 g/mol
LogP3.43
Rot. Bonds5

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

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate (PubChem CID 19227458) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
PubChem CID19227458
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H20N2O6/c1-29-21-13-16(12-18(15-25)23(27)26-8-10-30-11-9-26)6-7-20(21)32-24(28)22-14-17-4-2-3-5-19(17)31-22/h2-7,12-14H,8-11H2,1H3/b18-12+
InChIKeyOWBULXNKTMRLQS-LDADJPATSA-N
XLogP3.43
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

[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] naphthalene-1-carboxylate
CID 19229009
[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] 6-bromo-2-oxochromene-3-carboxylate
CID 19227465
[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] 3-(3-chlorophenyl)propanoate
CID 1407507
[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-(3-ethylphenoxy)acetate
CID 19228090
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate
CID 19228192
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate
CID 19227905

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate (CID 19227458) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate is COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc2ccccc2o1.
What is the InChIKey of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
The InChIKey is OWBULXNKTMRLQS-LDADJPATSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-29-21-13-16(12-18(15-25)23(27)26-8-10-30-11-9-26)6-7-20(21)32-24(28)22-14-17-4-2-3-5-19(17)31-22/h2-7,12-14H,8-11H2,1H3/b18-12+.
What are the key properties of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 19227458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).