4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol

C26H36ClFN2O4 — CID 172936088

IUPAC4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol
SMILESCO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=NCO)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C26H36ClFN2O4/c1-16(11-12-26(5)17(2)8-10-22(19(26)4)30-33-6)7-9-20-24(32)21(13-29-15-31)18(3)23(27)25(20)34-14-28/h7,11-13,17,19,31-32H,8-10,14-15H2,1-6H3/b12-11+,16-7+,29-13?,30-22+/t17-,19+,26+/m1/s1
InChIKeyRALVZJHJCSDIJE-IULXBSDISA-N
MW495.04 g/mol
LogP6.15
Rot. Bonds9

About 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol

4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol (PubChem CID 172936088) has the molecular formula C26H36ClFN2O4 and a molecular weight of 495.04 g/mol. Its IUPAC name is 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol.

Molecular Properties

Compound Name4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol
PubChem CID172936088
Molecular FormulaC26H36ClFN2O4
Molecular Weight495.04 g/mol
Exact Mass494.23
IUPAC Name4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol
SMILESCO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=NCO)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C26H36ClFN2O4/c1-16(11-12-26(5)17(2)8-10-22(19(26)4)30-33-6)7-9-20-24(32)21(13-29-15-31)18(3)23(27)25(20)34-14-28/h7,11-13,17,19,31-32H,8-10,14-15H2,1-6H3/b12-11+,16-7+,29-13?,30-22+/t17-,19+,26+/m1/s1
InChIKeyRALVZJHJCSDIJE-IULXBSDISA-N
XLogP6.15
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol?
The IUPAC name of 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol (CID 172936088) is 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol.
What is the SMILES notation for 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol?
The canonical SMILES for 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol is CO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=NCO)c(C)c(Cl)c2OCF)[C@H]1C.
What is the InChIKey of 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol?
The InChIKey is RALVZJHJCSDIJE-IULXBSDISA-N. The full InChI is InChI=1S/C26H36ClFN2O4/c1-16(11-12-26(5)17(2)8-10-22(19(26)4)30-33-6)7-9-20-24(32)21(13-29-15-31)18(3)23(27)25(20)34-14-28/h7,11-13,17,19,31-32H,8-10,14-15H2,1-6H3/b12-11+,16-7+,29-13?,30-22+/t17-,19+,26+/m1/s1.
What are the key properties of 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol?
4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol has a molecular weight of 495.04 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(fluoromethoxy)-2-(hydroxymethyliminomethyl)-6-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3-methylphenol is sourced from PubChem (CID 172936088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).