phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate

C27H25N3O4 — CID 72623268

About phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate

phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate (PubChem CID 72623268) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate
• PubChem CID: 72623268
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate
• SMILES: N#CC(=Cc1ccc(O)c(NC(=O)Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C27H25N3O4/c28-19-22(26(32)29-16-8-7-11-20-9-3-1-4-10-20)17-21-14-15-25(31)24(18-21)30-27(33)34-23-12-5-2-6-13-23/h1-6,9-10,12-15,17-18,31H,7-8,11,16H2,(H,29,32)(H,30,33)
• InChIKey: NQFZIQIBPKKDIS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate?

The IUPAC name of phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate (CID 72623268) is phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate.

What is the SMILES notation for phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate?

The canonical SMILES for phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate is N#CC(=Cc1ccc(O)c(NC(=O)Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1.

What is the InChIKey of phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate?

The InChIKey is NQFZIQIBPKKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c28-19-22(26(32)29-16-8-7-11-20-9-3-1-4-10-20)17-21-14-15-25(31)24(18-21)30-27(33)34-23-12-5-2-6-13-23/h1-6,9-10,12-15,17-18,31H,7-8,11,16H2,(H,29,32)(H,30,33).

What are the key properties of phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate?

phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate has a molecular weight of 455.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate is sourced from PubChem (CID 72623268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).