5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde

C26H35ClFNO3 — CID 145348984

About 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde

5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde (PubChem CID 145348984) has the molecular formula C26H35ClFNO3 and a molecular weight of 464.02 g/mol. Its IUPAC name is 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
• PubChem CID: 145348984
• Molecular Formula: C26H35ClFNO3
• Molecular Weight: 464.02 g/mol
• Exact Mass: 463.23
• IUPAC Name: 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
• SMILES: CC(/C=C/[C@]1(C)CC(NC2CC2)CC[C@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
• InChI: InChI=1S/C26H35ClFNO3/c1-16(11-12-26(4)13-20(7-6-17(26)2)29-19-8-9-19)5-10-21-24(31)22(14-30)18(3)23(27)25(21)32-15-28/h5,11-12,14,17,19-20,29,31H,6-10,13,15H2,1-4H3/b12-11+,16-5+/t17-,20?,26-/m1/s1
• InChIKey: WBZLAIPNLPYMRF-FUXCHYJOSA-N
• XLogP: 6.46
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.02
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

The IUPAC name of 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde (CID 145348984) is 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde.

What is the SMILES notation for 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

The canonical SMILES for 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde is CC(/C=C/[C@]1(C)CC(NC2CC2)CC[C@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF.

What is the InChIKey of 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

The InChIKey is WBZLAIPNLPYMRF-FUXCHYJOSA-N. The full InChI is InChI=1S/C26H35ClFNO3/c1-16(11-12-26(4)13-20(7-6-17(26)2)29-19-8-9-19)5-10-21-24(31)22(14-30)18(3)23(27)25(21)32-15-28/h5,11-12,14,17,19-20,29,31H,6-10,13,15H2,1-4H3/b12-11+,16-5+/t17-,20?,26-/m1/s1.

What are the key properties of 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde has a molecular weight of 464.02 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 145348984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).