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

C22H27ClFNO4 — CID 145348995

IUPAC5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCC(/C=C/[C@@]1(C)CCC/C(=N\O)C1)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C22H27ClFNO4/c1-14(8-10-22(3)9-4-5-16(11-22)25-28)6-7-17-20(27)18(12-26)15(2)19(23)21(17)29-13-24/h6,8,10,12,27-28H,4-5,7,9,11,13H2,1-3H3/b10-8+,14-6+,25-16+/t22-/m1/s1
InChIKeyATLVNVQKPKBLIQ-OBJKBYSPSA-N
MW423.91 g/mol
LogP5.93
Rot. Bonds7

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

5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (PubChem CID 145348995) has the molecular formula C22H27ClFNO4 and a molecular weight of 423.91 g/mol. Its IUPAC name is 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
PubChem CID145348995
Molecular FormulaC22H27ClFNO4
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCC(/C=C/[C@@]1(C)CCC/C(=N\O)C1)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C22H27ClFNO4/c1-14(8-10-22(3)9-4-5-16(11-22)25-28)6-7-17-20(27)18(12-26)15(2)19(23)21(17)29-13-24/h6,8,10,12,27-28H,4-5,7,9,11,13H2,1-3H3/b10-8+,14-6+,25-16+/t22-/m1/s1
InChIKeyATLVNVQKPKBLIQ-OBJKBYSPSA-N
XLogP5.93
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.91
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The IUPAC name of 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) is 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is CC(/C=C/[C@@]1(C)CCC/C(=N\O)C1)=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-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The InChIKey is ATLVNVQKPKBLIQ-OBJKBYSPSA-N. The full InChI is InChI=1S/C22H27ClFNO4/c1-14(8-10-22(3)9-4-5-16(11-22)25-28)6-7-17-20(27)18(12-26)15(2)19(23)21(17)29-13-24/h6,8,10,12,27-28H,4-5,7,9,11,13H2,1-3H3/b10-8+,14-6+,25-16+/t22-/m1/s1.
What are the key properties of 5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde has a molecular weight of 423.91 g/mol, XLogP of 5.93, 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-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 145348995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).