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)-methoxyiminomethyl]-5-methylphenol

C25H34ClFN2O4 — CID 137233027

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)-methoxyiminomethyl]-5-methylphenol
SMILESCO/N=C/c1c(C)c(Cl)c(OCF)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\O)[C@@H]2C)c1O
InChIInChI=1S/C25H34ClFN2O4/c1-15(11-12-25(5)16(2)8-10-21(29-31)18(25)4)7-9-19-23(30)20(13-28-32-6)17(3)22(26)24(19)33-14-27/h7,11-13,16,18,30-31H,8-10,14H2,1-6H3/b12-11+,15-7+,28-13+,29-21+/t16-,18+,25+/m1/s1
InChIKeyQSFPBMJQESTSBS-CPOBWSOBSA-N
MW481.01 g/mol
LogP6.59
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)-methoxyiminomethyl]-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)-methoxyiminomethyl]-5-methylphenol (PubChem CID 137233027) 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)-methoxyiminomethyl]-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)-methoxyiminomethyl]-5-methylphenol
PubChem CID137233027
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)-methoxyiminomethyl]-5-methylphenol
SMILESCO/N=C/c1c(C)c(Cl)c(OCF)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\O)[C@@H]2C)c1O
InChIInChI=1S/C25H34ClFN2O4/c1-15(11-12-25(5)16(2)8-10-21(29-31)18(25)4)7-9-19-23(30)20(13-28-32-6)17(3)22(26)24(19)33-14-27/h7,11-13,16,18,30-31H,8-10,14H2,1-6H3/b12-11+,15-7+,28-13+,29-21+/t16-,18+,25+/m1/s1
InChIKeyQSFPBMJQESTSBS-CPOBWSOBSA-N
XLogP6.59
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 56.59
H-Bond Donors ≤ 52
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)-methoxyiminomethyl]-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)-methoxyiminomethyl]-5-methylphenol (CID 137233027) 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)-methoxyiminomethyl]-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)-methoxyiminomethyl]-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)-methoxyiminomethyl]-5-methylphenol is CO/N=C/c1c(C)c(Cl)c(OCF)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\O)[C@@H]2C)c1O.
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)-methoxyiminomethyl]-5-methylphenol?
The InChIKey is QSFPBMJQESTSBS-CPOBWSOBSA-N. The full InChI is InChI=1S/C25H34ClFN2O4/c1-15(11-12-25(5)16(2)8-10-21(29-31)18(25)4)7-9-19-23(30)20(13-28-32-6)17(3)22(26)24(19)33-14-27/h7,11-13,16,18,30-31H,8-10,14H2,1-6H3/b12-11+,15-7+,28-13+,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)-methoxyiminomethyl]-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)-methoxyiminomethyl]-5-methylphenol has a molecular weight of 481.01 g/mol, XLogP of 6.59, 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-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-methoxyiminomethyl]-5-methylphenol is sourced from PubChem (CID 137233027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).