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

C25H34ClFN2O4 — CID 162475650

IUPAC4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\O)[C@@H]1C)=C\Cc1c(O)c(/C=N/CO)c(C)c(Cl)c1OCF
InChIInChI=1S/C25H34ClFN2O4/c1-15(10-11-25(5)16(2)7-9-21(29-32)18(25)4)6-8-19-23(31)20(12-28-14-30)17(3)22(26)24(19)33-13-27/h6,10-12,16,18,30-32H,7-9,13-14H2,1-5H3/b11-10+,15-6+,28-12+,29-21+/t16-,18+,25+/m1/s1
InChIKeyZLEPFTWBFWFKDL-PVRLQLBCSA-N
MW481.01 g/mol
LogP5.98
Rot. Bonds8

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

4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol (PubChem CID 162475650) has the molecular formula C25H34ClFN2O4 and a molecular weight of 481.01 g/mol. Its IUPAC name is 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol.

Molecular Properties

Compound Name4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol
PubChem CID162475650
Molecular FormulaC25H34ClFN2O4
Molecular Weight481.01 g/mol
Exact Mass480.22
IUPAC Name4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\O)[C@@H]1C)=C\Cc1c(O)c(/C=N/CO)c(C)c(Cl)c1OCF
InChIInChI=1S/C25H34ClFN2O4/c1-15(10-11-25(5)16(2)7-9-21(29-32)18(25)4)6-8-19-23(31)20(12-28-14-30)17(3)22(26)24(19)33-13-27/h6,10-12,16,18,30-32H,7-9,13-14H2,1-5H3/b11-10+,15-6+,28-12+,29-21+/t16-,18+,25+/m1/s1
InChIKeyZLEPFTWBFWFKDL-PVRLQLBCSA-N
XLogP5.98
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol?
The IUPAC name of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol (CID 162475650) is 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol.
What is the SMILES notation for 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol?
The canonical SMILES for 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol is CC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\O)[C@@H]1C)=C\Cc1c(O)c(/C=N/CO)c(C)c(Cl)c1OCF.
What is the InChIKey of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol?
The InChIKey is ZLEPFTWBFWFKDL-PVRLQLBCSA-N. The full InChI is InChI=1S/C25H34ClFN2O4/c1-15(10-11-25(5)16(2)7-9-21(29-32)18(25)4)6-8-19-23(31)20(12-28-14-30)17(3)22(26)24(19)33-13-27/h6,10-12,16,18,30-32H,7-9,13-14H2,1-5H3/b11-10+,15-6+,28-12+,29-21+/t16-,18+,25+/m1/s1.
What are the key properties of 4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol?
4-chloro-3-(fluoromethoxy)-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol has a molecular weight of 481.01 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 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-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-5-methylphenol is sourced from PubChem (CID 162475650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).