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

C23H28ClFO4 — CID 145348989

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

5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde (PubChem CID 145348989) has the molecular formula C23H28ClFO4 and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
• PubChem CID: 145348989
• Molecular Formula: C23H28ClFO4
• Molecular Weight: 422.92 g/mol
• Exact Mass: 422.17
• IUPAC Name: 5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
• SMILES: CC(/C=C/[C@]1(C)CC(=O)CC[C@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
• InChI: InChI=1S/C23H28ClFO4/c1-14(9-10-23(4)11-17(27)7-6-15(23)2)5-8-18-21(28)19(12-26)16(3)20(24)22(18)29-13-25/h5,9-10,12,15,28H,6-8,11,13H2,1-4H3/b10-9+,14-5+/t15-,23-/m1/s1
• InChIKey: NPTKUOSXHDXAQL-KZPRTVJWSA-N
• XLogP: 5.91
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.92
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
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)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

The IUPAC name of 5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde (CID 145348989) is 5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-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)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

The canonical SMILES for 5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde is CC(/C=C/[C@]1(C)CC(=O)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)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde?

The InChIKey is NPTKUOSXHDXAQL-KZPRTVJWSA-N. The full InChI is InChI=1S/C23H28ClFO4/c1-14(9-10-23(4)11-17(27)7-6-15(23)2)5-8-18-21(28)19(12-26)16(3)20(24)22(18)29-13-25/h5,9-10,12,15,28H,6-8,11,13H2,1-4H3/b10-9+,14-5+/t15-,23-/m1/s1.

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

5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde has a molecular weight of 422.92 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 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)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 145348989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).