(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one

C39H38N2O4 — CID 135608855

About (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one (PubChem CID 135608855) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
• PubChem CID: 135608855
• Molecular Formula: C39H38N2O4
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.28
• IUPAC Name: (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
• SMILES: CC(C/N=C1/CCCC(=O)/C1=C(/O)Cc1cccc2ccccc12)/N=C1\CCCC(=O)\C1=C(/O)Cc1cccc2ccccc12
• InChI: InChI=1S/C39H38N2O4/c1-25(41-33-19-9-21-35(43)39(33)37(45)23-29-15-7-13-27-11-3-5-17-31(27)29)24-40-32-18-8-20-34(42)38(32)36(44)22-28-14-6-12-26-10-2-4-16-30(26)28/h2-7,10-17,25,44-45H,8-9,18-24H2,1H3/b38-36+,39-37-,40-32-,41-33+
• InChIKey: GAANMPXSTIJBAS-VGIKMADPSA-N
• XLogP: 8.18
• TPSA: 99.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one?

The IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one (CID 135608855) is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one.

What is the SMILES notation for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one?

The canonical SMILES for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one is CC(C/N=C1/CCCC(=O)/C1=C(/O)Cc1cccc2ccccc12)/N=C1\CCCC(=O)\C1=C(/O)Cc1cccc2ccccc12.

What is the InChIKey of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one?

The InChIKey is GAANMPXSTIJBAS-VGIKMADPSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-25(41-33-19-9-21-35(43)39(33)37(45)23-29-15-7-13-27-11-3-5-17-31(27)29)24-40-32-18-8-20-34(42)38(32)36(44)22-28-14-6-12-26-10-2-4-16-30(26)28/h2-7,10-17,25,44-45H,8-9,18-24H2,1H3/b38-36+,39-37-,40-32-,41-33+.

What are the key properties of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one?

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one has a molecular weight of 598.74 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one is sourced from PubChem (CID 135608855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).