4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol

C23H30ClFN2O4 — CID 166750868

About 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol

4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol (PubChem CID 166750868) has the molecular formula C23H30ClFN2O4 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol.

Molecular Properties

• Compound Name: 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol
• PubChem CID: 166750868
• Molecular Formula: C23H30ClFN2O4
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.19
• IUPAC Name: 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol
• SMILES: CO/N=C/c1c(C)c(Cl)c(OCF)c(C/C=C(C)/C=C/C2CCC/C(=N\O)[C@@H]2C)c1O
• InChI: InChI=1S/C23H30ClFN2O4/c1-14(8-10-17-6-5-7-20(27-29)15(17)2)9-11-18-22(28)19(12-26-30-4)16(3)21(24)23(18)31-13-25/h8-10,12,15,17,28-29H,5-7,11,13H2,1-4H3/b10-8+,14-9+,26-12+,27-20+/t15-,17?/m1/s1
• InChIKey: TWMNVJRLVLVCOP-IRVGLHFKSA-N
• XLogP: 5.95
• TPSA: 83.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol?

The IUPAC name of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol (CID 166750868) is 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol.

What is the SMILES notation for 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol?

The canonical SMILES for 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol is CO/N=C/c1c(C)c(Cl)c(OCF)c(C/C=C(C)/C=C/C2CCC/C(=N\O)[C@@H]2C)c1O.

What is the InChIKey of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol?

The InChIKey is TWMNVJRLVLVCOP-IRVGLHFKSA-N. The full InChI is InChI=1S/C23H30ClFN2O4/c1-14(8-10-17-6-5-7-20(27-29)15(17)2)9-11-18-22(28)19(12-26-30-4)16(3)21(24)23(18)31-13-25/h8-10,12,15,17,28-29H,5-7,11,13H2,1-4H3/b10-8+,14-9+,26-12+,27-20+/t15-,17?/m1/s1.

What are the key properties of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol?

4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol has a molecular weight of 452.95 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(2R,3E)-3-hydroxyimino-2-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol is sourced from PubChem (CID 166750868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).