[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate

C32H42N2O4 — CID 91248860

About [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate

[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate (PubChem CID 91248860) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
• PubChem CID: 91248860
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
• SMILES: C=CCCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C32H42N2O4/c1-3-4-5-6-7-8-24-9-14-26(15-10-24)32(36)38-30-16-11-25(12-17-30)13-18-31(35)37-22-23(2)27-19-28(33)21-29(34)20-27/h3,11-13,16-21,23-24,26H,1,4-10,14-15,22,33-34H2,2H3
• InChIKey: FPVYOOCDBNPTMI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate?

The IUPAC name of [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate (CID 91248860) is [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate?

The canonical SMILES for [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate is C=CCCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1.

What is the InChIKey of [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate?

The InChIKey is FPVYOOCDBNPTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-3-4-5-6-7-8-24-9-14-26(15-10-24)32(36)38-30-16-11-25(12-17-30)13-18-31(35)37-22-23(2)27-19-28(33)21-29(34)20-27/h3,11-13,16-21,23-24,26H,1,4-10,14-15,22,33-34H2,2H3.

What are the key properties of [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate?

[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 91248860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).