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

C25H33ClFNO4 — CID 166745062

IUPAC5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=O)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C25H33ClFNO4/c1-15(11-12-25(5)16(2)8-10-21(18(25)4)28-31-6)7-9-19-23(30)20(13-29)17(3)22(26)24(19)32-14-27/h7,11-13,16,18,30H,8-10,14H2,1-6H3/b12-11+,15-7+,28-21+/t16-,18+,25+/m1/s1
InChIKeyQDWQMFSJXFNFEL-HZUDAARXSA-N
MW465.99 g/mol
LogP6.59
Rot. Bonds8

About 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-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-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (PubChem CID 166745062) has the molecular formula C25H33ClFNO4 and a molecular weight of 465.99 g/mol. Its IUPAC name is 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-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-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
PubChem CID166745062
Molecular FormulaC25H33ClFNO4
Molecular Weight465.99 g/mol
Exact Mass465.21
IUPAC Name5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=O)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C25H33ClFNO4/c1-15(11-12-25(5)16(2)8-10-21(18(25)4)28-31-6)7-9-19-23(30)20(13-29)17(3)22(26)24(19)32-14-27/h7,11-13,16,18,30H,8-10,14H2,1-6H3/b12-11+,15-7+,28-21+/t16-,18+,25+/m1/s1
InChIKeyQDWQMFSJXFNFEL-HZUDAARXSA-N
XLogP6.59
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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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
4-O-Methylascochlorin
CID 6441595
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
2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
CID 10874817
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-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde
CID 11123204
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
5-chloro-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid
CID 71626932
4-O-Carboxymethylascochlorin
CID 6438999
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde
CID 99951

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-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-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (CID 166745062) is 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-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-methoxyimino-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-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is CO/N=C1\CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=O)c(C)c(Cl)c2OCF)[C@H]1C.
What is the InChIKey of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The InChIKey is QDWQMFSJXFNFEL-HZUDAARXSA-N. The full InChI is InChI=1S/C25H33ClFNO4/c1-15(11-12-25(5)16(2)8-10-21(18(25)4)28-31-6)7-9-19-23(30)20(13-29)17(3)22(26)24(19)32-14-27/h7,11-13,16,18,30H,8-10,14H2,1-6H3/b12-11+,15-7+,28-21+/t16-,18+,25+/m1/s1.
What are the key properties of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-methoxyimino-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-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde has a molecular weight of 465.99 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 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-methoxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 166745062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).