5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde

C31H46ClN3O4 — CID 135388945

About 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde

5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde (PubChem CID 135388945) has the molecular formula C31H46ClN3O4 and a molecular weight of 560.18 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde
• PubChem CID: 135388945
• Molecular Formula: C31H46ClN3O4
• Molecular Weight: 560.18 g/mol
• Exact Mass: 559.32
• IUPAC Name: 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde
• SMILES: COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCN(C)CC2)[C@@H]1C
• InChI: InChI=1S/C31H46ClN3O4/c1-21(8-10-25-29(37)26(20-36)23(3)28(32)30(25)38-7)12-13-31(5)22(2)9-11-27(24(31)4)33-39-19-18-35-16-14-34(6)15-17-35/h8,12-13,20,22,24,37H,9-11,14-19H2,1-7H3/b13-12+,21-8+,33-27+/t22-,24+,31+/m1/s1
• InChIKey: GQTZGJAIDBAWRN-UXPSGQBFSA-N
• XLogP: 5.91
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde?

The IUPAC name of 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde (CID 135388945) is 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde.

What is the SMILES notation for 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde?

The canonical SMILES for 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde is COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCN(C)CC2)[C@@H]1C.

What is the InChIKey of 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde?

The InChIKey is GQTZGJAIDBAWRN-UXPSGQBFSA-N. The full InChI is InChI=1S/C31H46ClN3O4/c1-21(8-10-25-29(37)26(20-36)23(3)28(32)30(25)38-7)12-13-31(5)22(2)9-11-27(24(31)4)33-39-19-18-35-16-14-34(6)15-17-35/h8,12-13,20,22,24,37H,9-11,14-19H2,1-7H3/b13-12+,21-8+,33-27+/t22-,24+,31+/m1/s1.

What are the key properties of 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde?

5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde has a molecular weight of 560.18 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]cyclohexyl]penta-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 135388945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).