[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate

C28H21N3O4 — CID 19178266

IUPAC[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C28H21N3O4/c1-34-26-16-22(15-23(17-29)27(32)31-19-21-10-6-3-7-11-21)12-13-25(26)35-28(33)24(18-30)14-20-8-4-2-5-9-20/h2-16H,19H2,1H3,(H,31,32)/b23-15+,24-14+
InChIKeyAJUGYIKHUILAEG-RCJIYZEVSA-N
MW463.49 g/mol
LogP4.43
Rot. Bonds8

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

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 19178266) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID19178266
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C28H21N3O4/c1-34-26-16-22(15-23(17-29)27(32)31-19-21-10-6-3-7-11-21)12-13-25(26)35-28(33)24(18-30)14-20-8-4-2-5-9-20/h2-16H,19H2,1H3,(H,31,32)/b23-15+,24-14+
InChIKeyAJUGYIKHUILAEG-RCJIYZEVSA-N
XLogP4.43
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.43
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'}

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Related Compounds

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[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] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate
CID 19178316
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-propan-2-ylphenoxy)acetate
CID 19178319
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate (CID 19178266) is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate is COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is AJUGYIKHUILAEG-RCJIYZEVSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-34-26-16-22(15-23(17-29)27(32)31-19-21-10-6-3-7-11-21)12-13-25(26)35-28(33)24(18-30)14-20-8-4-2-5-9-20/h2-16H,19H2,1H3,(H,31,32)/b23-15+,24-14+.
What are the key properties of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate?
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 463.49 g/mol, XLogP of 4.43, 8 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] (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 19178266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).