5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde

C24H30ClFO4 — CID 135382320

IUPAC5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C24H30ClFO4/c1-14(10-11-24(5)15(2)7-9-20(28)17(24)4)6-8-18-22(29)19(12-27)16(3)21(25)23(18)30-13-26/h6,10-12,15,17,29H,7-9,13H2,1-5H3/b11-10+,14-6+/t15-,17+,24+/m1/s1
InChIKeyRATPKICFVMEVOI-UTFHRRIMSA-N
MW436.95 g/mol
LogP6.16
Rot. Bonds7

About 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde

5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (PubChem CID 135382320) has the molecular formula C24H30ClFO4 and a molecular weight of 436.95 g/mol. Its IUPAC name is 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
PubChem CID135382320
Molecular FormulaC24H30ClFO4
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C24H30ClFO4/c1-14(10-11-24(5)15(2)7-9-20(28)17(24)4)6-8-18-22(29)19(12-27)16(3)21(25)23(18)30-13-26/h6,10-12,15,17,29H,7-9,13H2,1-5H3/b11-10+,14-6+/t15-,17+,24+/m1/s1
InChIKeyRATPKICFVMEVOI-UTFHRRIMSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde?
The IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (CID 135382320) is 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde.
What is the SMILES notation for 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde?
The canonical SMILES for 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde is CC(/C=C/[C@@]1(C)[C@H](C)CCC(=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-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde?
The InChIKey is RATPKICFVMEVOI-UTFHRRIMSA-N. The full InChI is InChI=1S/C24H30ClFO4/c1-14(10-11-24(5)15(2)7-9-20(28)17(24)4)6-8-18-22(29)19(12-27)16(3)21(25)23(18)30-13-26/h6,10-12,15,17,29H,7-9,13H2,1-5H3/b11-10+,14-6+/t15-,17+,24+/m1/s1.
What are the key properties of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde?
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde has a molecular weight of 436.95 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 135382320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).