[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate

C28H34N2O4 — CID 68613127

About [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate

[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate (PubChem CID 68613127) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
• PubChem CID: 68613127
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
• SMILES: C=CCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C28H34N2O4/c1-2-3-4-20-5-10-23(11-6-20)28(32)34-26-12-7-21(8-13-26)9-14-27(31)33-16-15-22-17-24(29)19-25(30)18-22/h2,7-9,12-14,17-20,23H,1,3-6,10-11,15-16,29-30H2/b14-9+
• InChIKey: OUVSPTRDBOOUSR-NTEUORMPSA-N
• XLogP: 5.33
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?

The IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate (CID 68613127) is [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?

The canonical SMILES for [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate is C=CCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3cc(N)cc(N)c3)cc2)CC1.

What is the InChIKey of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?

The InChIKey is OUVSPTRDBOOUSR-NTEUORMPSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-2-3-4-20-5-10-23(11-6-20)28(32)34-26-12-7-21(8-13-26)9-14-27(31)33-16-15-22-17-24(29)19-25(30)18-22/h2,7-9,12-14,17-20,23H,1,3-6,10-11,15-16,29-30H2/b14-9+.

What are the key properties of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?

[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 68613127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).