[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate

C27H24N2O5 — CID 19178275

IUPAC[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1ccc(C)cc1
InChIInChI=1S/C27H24N2O5/c1-19-8-11-23(12-9-19)33-18-26(30)34-24-13-10-21(15-25(24)32-2)14-22(16-28)27(31)29-17-20-6-4-3-5-7-20/h3-15H,17-18H2,1-2H3,(H,29,31)/b22-14+
InChIKeyUATDTOYZKALAMK-HYARGMPZSA-N
MW456.50 g/mol
LogP4.21
Rot. Bonds9

About [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate (PubChem CID 19178275) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
PubChem CID19178275
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1ccc(C)cc1
InChIInChI=1S/C27H24N2O5/c1-19-8-11-23(12-9-19)33-18-26(30)34-24-13-10-21(15-25(24)32-2)14-22(16-28)27(31)29-17-20-6-4-3-5-7-20/h3-15H,17-18H2,1-2H3,(H,29,31)/b22-14+
InChIKeyUATDTOYZKALAMK-HYARGMPZSA-N
XLogP4.21
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
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'}

Analyze [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,5-dimethylphenoxy)acetate
CID 19178313
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19178314
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-propan-2-ylphenoxy)acetate
CID 19178319
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate
CID 19178316
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19179553
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate (CID 19178275) is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate is COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1ccc(C)cc1.
What is the InChIKey of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
The InChIKey is UATDTOYZKALAMK-HYARGMPZSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-19-8-11-23(12-9-19)33-18-26(30)34-24-13-10-21(15-25(24)32-2)14-22(16-28)27(31)29-17-20-6-4-3-5-7-20/h3-15H,17-18H2,1-2H3,(H,29,31)/b22-14+.
What are the key properties of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate?
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate has a molecular weight of 456.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 19178275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).