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

C24H31ClFNO4 — CID 130205537

IUPAC5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C24H31ClFNO4/c1-14(10-11-24(5)15(2)7-9-20(27-30)17(24)4)6-8-18-22(29)19(12-28)16(3)21(25)23(18)31-13-26/h6,10-12,15,17,29-30H,7-9,13H2,1-5H3/b11-10+,14-6+,27-20+/t15-,17+,24+/m1/s1
InChIKeyQCZZEGWAGDEKGU-UZVDCAJISA-N
MW451.97 g/mol
LogP6.42
Rot. Bonds7

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

5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (PubChem CID 130205537) has the molecular formula C24H31ClFNO4 and a molecular weight of 451.97 g/mol. Its IUPAC name is 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
PubChem CID130205537
Molecular FormulaC24H31ClFNO4
Molecular Weight451.97 g/mol
Exact Mass451.19
IUPAC Name5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C24H31ClFNO4/c1-14(10-11-24(5)15(2)7-9-20(27-30)17(24)4)6-8-18-22(29)19(12-28)16(3)21(25)23(18)31-13-26/h6,10-12,15,17,29-30H,7-9,13H2,1-5H3/b11-10+,14-6+,27-20+/t15-,17+,24+/m1/s1
InChIKeyQCZZEGWAGDEKGU-UZVDCAJISA-N
XLogP6.42
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

3-Chloro-4,6-dihydroxy-2-methyl-5-((2E,4E)-3-methyl-5-((1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl)benzaldehyde
CID 11258227
Ilicicolin C
CID 24094116
4-O-Methylascochlorin
CID 6441595
Pestalone
CID 10071878
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde
CID 10337983
Pestalone F
CID 155549520
5-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]-5-oxopentanoic acid
CID 10324338
5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
CID 11059401
5-chloro-4-hydroxy-2-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 11133542
6-chloro-5-hydroxy-2,7-dimethyl-2-[(E)-2-[(1R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]-3,4-dihydrochromene-8-carbaldehyde
CID 44353926
[2-chloro-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] acetate
CID 145991670
5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
CID 164609142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (CID 130205537) is 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is CC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\O)[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-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The InChIKey is QCZZEGWAGDEKGU-UZVDCAJISA-N. The full InChI is InChI=1S/C24H31ClFNO4/c1-14(10-11-24(5)15(2)7-9-20(27-30)17(24)4)6-8-18-22(29)19(12-28)16(3)21(25)23(18)31-13-26/h6,10-12,15,17,29-30H,7-9,13H2,1-5H3/b11-10+,14-6+,27-20+/t15-,17+,24+/m1/s1.
What are the key properties of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde has a molecular weight of 451.97 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 130205537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).