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

C31H30N2O6 — CID 19178249

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

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 19178249) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
• PubChem CID: 19178249
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
• SMILES: CCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2OC)cc1OC
• InChI: InChI=1S/C31H30N2O6/c1-4-16-38-26-13-10-22(18-28(26)36-2)12-15-30(34)39-27-14-11-24(19-29(27)37-3)17-25(20-32)31(35)33-21-23-8-6-5-7-9-23/h5-15,17-19H,4,16,21H2,1-3H3,(H,33,35)/b15-12+,25-17+
• InChIKey: YJENEVKHQPNJLH-PFFUAXQRSA-N
• XLogP: 5.33
• TPSA: 106.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (CID 19178249) is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2OC)cc1OC.

What is the InChIKey of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

The InChIKey is YJENEVKHQPNJLH-PFFUAXQRSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-4-16-38-26-13-10-22(18-28(26)36-2)12-15-30(34)39-27-14-11-24(19-29(27)37-3)17-25(20-32)31(35)33-21-23-8-6-5-7-9-23/h5-15,17-19H,4,16,21H2,1-3H3,(H,33,35)/b15-12+,25-17+.

What are the key properties of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 526.59 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19178249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).