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

C27H36ClFN2O5 — CID 145348990

IUPAC5-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
SMILESCC(/C=C/C1CCC/C(=N\OCCN2CCOCC2)C1)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C27H36ClFN2O5/c1-19(7-9-23-26(33)24(17-32)20(2)25(28)27(23)35-18-29)6-8-21-4-3-5-22(16-21)30-36-15-12-31-10-13-34-14-11-31/h6-8,17,21,33H,3-5,9-16,18H2,1-2H3/b8-6+,19-7+,30-22+
InChIKeyCKHPUGOUCJIVRZ-MJDCNURYSA-N
MW523.05 g/mol
LogP5.41
Rot. Bonds11

About 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

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 (PubChem CID 145348990) has the molecular formula C27H36ClFN2O5 and a molecular weight of 523.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID145348990
Molecular FormulaC27H36ClFN2O5
Molecular Weight523.05 g/mol
Exact Mass522.23
IUPAC Name5-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
SMILESCC(/C=C/C1CCC/C(=N\OCCN2CCOCC2)C1)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C27H36ClFN2O5/c1-19(7-9-23-26(33)24(17-32)20(2)25(28)27(23)35-18-29)6-8-21-4-3-5-22(16-21)30-36-15-12-31-10-13-34-14-11-31/h6-8,17,21,33H,3-5,9-16,18H2,1-2H3/b8-6+,19-7+,30-22+
InChIKeyCKHPUGOUCJIVRZ-MJDCNURYSA-N
XLogP5.41
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C/C1CCC/C(=N\OCCN2CCOCC2)C1)=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-[(3E)-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?
The InChIKey is CKHPUGOUCJIVRZ-MJDCNURYSA-N. The full InChI is InChI=1S/C27H36ClFN2O5/c1-19(7-9-23-26(33)24(17-32)20(2)25(28)27(23)35-18-29)6-8-21-4-3-5-22(16-21)30-36-15-12-31-10-13-34-14-11-31/h6-8,17,21,33H,3-5,9-16,18H2,1-2H3/b8-6+,19-7+,30-22+.
What are the key properties of 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?
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 has a molecular weight of 523.05 g/mol, XLogP of 5.41, 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-[(3E)-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 145348990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).