5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde

C28H38ClFN2O5 — CID 166829492

About 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde

5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde (PubChem CID 166829492) has the molecular formula C28H38ClFN2O5 and a molecular weight of 537.07 g/mol. Its IUPAC name is 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
• PubChem CID: 166829492
• Molecular Formula: C28H38ClFN2O5
• Molecular Weight: 537.07 g/mol
• Exact Mass: 536.25
• IUPAC Name: 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
• SMILES: CC(/C=C/C1C/C(=N/OCCN2CCOCC2)CC[C@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
• InChI: InChI=1S/C28H38ClFN2O5/c1-19(5-9-24-27(34)25(17-33)21(3)26(29)28(24)36-18-30)4-7-22-16-23(8-6-20(22)2)31-37-15-12-32-10-13-35-14-11-32/h4-5,7,17,20,22,34H,6,8-16,18H2,1-3H3/b7-4+,19-5+,31-23+/t20-,22?/m1/s1
• InChIKey: BXQCVHDVXPSGLR-WLQZJUCQSA-N
• XLogP: 5.66
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.07
LogP ≤ 5	5.66
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-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?

The IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde (CID 166829492) is 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde.

What is the SMILES notation for 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?

The canonical SMILES for 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde is CC(/C=C/C1C/C(=N/OCCN2CCOCC2)CC[C@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF.

What is the InChIKey of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?

The InChIKey is BXQCVHDVXPSGLR-WLQZJUCQSA-N. The full InChI is InChI=1S/C28H38ClFN2O5/c1-19(5-9-24-27(34)25(17-33)21(3)26(29)28(24)36-18-30)4-7-22-16-23(8-6-20(22)2)31-37-15-12-32-10-13-35-14-11-32/h4-5,7,17,20,22,34H,6,8-16,18H2,1-3H3/b7-4+,19-5+,31-23+/t20-,22?/m1/s1.

What are the key properties of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?

5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde has a molecular weight of 537.07 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 166829492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).