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

C30H42ClFN2O5 — CID 130222227

IUPAC5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCOCC2)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C30H42ClFN2O5/c1-20(6-8-24-28(36)25(18-35)22(3)27(31)29(24)38-19-32)10-11-30(5)21(2)7-9-26(23(30)4)33-39-17-14-34-12-15-37-16-13-34/h6,10-11,18,21,23,36H,7-9,12-17,19H2,1-5H3/b11-10+,20-6+,33-26+/t21-,23+,30+/m1/s1
InChIKeyYGWWBCSUUYVLJF-OCLXRZAJSA-N
MW565.13 g/mol
LogP6.29
Rot. Bonds11

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

5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde (PubChem CID 130222227) has the molecular formula C30H42ClFN2O5 and a molecular weight of 565.13 g/mol. Its IUPAC name is 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
PubChem CID130222227
Molecular FormulaC30H42ClFN2O5
Molecular Weight565.13 g/mol
Exact Mass564.28
IUPAC Name5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCOCC2)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C30H42ClFN2O5/c1-20(6-8-24-28(36)25(18-35)22(3)27(31)29(24)38-19-32)10-11-30(5)21(2)7-9-26(23(30)4)33-39-17-14-34-12-15-37-16-13-34/h6,10-11,18,21,23,36H,7-9,12-17,19H2,1-5H3/b11-10+,20-6+,33-26+/t21-,23+,30+/m1/s1
InChIKeyYGWWBCSUUYVLJF-OCLXRZAJSA-N
XLogP6.29
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.13
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

1-[3-Chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 25254527
1-[3-Chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 59583498
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
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
2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
CID 141718982
2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid
CID 145348979
5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
CID 145348989
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(3E)-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 145348990
5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
CID 145348995
2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
CID 155069246
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
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(2R,5E)-2-methyl-5-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 166829492

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,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]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,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde (CID 130222227) is 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]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,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]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,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde is CC(/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCOCC2)[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,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?
The InChIKey is YGWWBCSUUYVLJF-OCLXRZAJSA-N. The full InChI is InChI=1S/C30H42ClFN2O5/c1-20(6-8-24-28(36)25(18-35)22(3)27(31)29(24)38-19-32)10-11-30(5)21(2)7-9-26(23(30)4)33-39-17-14-34-12-15-37-16-13-34/h6,10-11,18,21,23,36H,7-9,12-17,19H2,1-5H3/b11-10+,20-6+,33-26+/t21-,23+,30+/m1/s1.
What are the key properties of 5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde has a molecular weight of 565.13 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 130222227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).