2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid

C25H32ClFN2O6 — CID 155076214

IUPAC2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid
SMILESCC(/C=C/[C@]1(C)C/C(=N/OCC(=O)O)CC[C@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF
InChIInChI=1S/C25H32ClFN2O6/c1-15(9-10-25(4)11-18(7-6-16(25)2)29-35-13-21(30)31)5-8-19-23(32)20(12-28-33)17(3)22(26)24(19)34-14-27/h5,9-10,12,16,32-33H,6-8,11,13-14H2,1-4H3,(H,30,31)/b10-9+,15-5+,28-12+,29-18+/t16-,25-/m1/s1
InChIKeyUIJGDWUEDAMDLQ-LALIDEECSA-N
MW510.99 g/mol
LogP5.80
Rot. Bonds10

About 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid

2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid (PubChem CID 155076214) has the molecular formula C25H32ClFN2O6 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid
PubChem CID155076214
Molecular FormulaC25H32ClFN2O6
Molecular Weight510.99 g/mol
Exact Mass510.19
IUPAC Name2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid
SMILESCC(/C=C/[C@]1(C)C/C(=N/OCC(=O)O)CC[C@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF
InChIInChI=1S/C25H32ClFN2O6/c1-15(9-10-25(4)11-18(7-6-16(25)2)29-35-13-21(30)31)5-8-19-23(32)20(12-28-33)17(3)22(26)24(19)34-14-27/h5,9-10,12,16,32-33H,6-8,11,13-14H2,1-4H3,(H,30,31)/b10-9+,15-5+,28-12+,29-18+/t16-,25-/m1/s1
InChIKeyUIJGDWUEDAMDLQ-LALIDEECSA-N
XLogP5.80
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid (CID 155076214) is 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid is CC(/C=C/[C@]1(C)C/C(=N/OCC(=O)O)CC[C@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF.
What is the InChIKey of 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid?
The InChIKey is UIJGDWUEDAMDLQ-LALIDEECSA-N. The full InChI is InChI=1S/C25H32ClFN2O6/c1-15(9-10-25(4)11-18(7-6-16(25)2)29-35-13-21(30)31)5-8-19-23(32)20(12-28-33)17(3)22(26)24(19)34-14-27/h5,9-10,12,16,32-33H,6-8,11,13-14H2,1-4H3,(H,30,31)/b10-9+,15-5+,28-12+,29-18+/t16-,25-/m1/s1.
What are the key properties of 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid?
2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid has a molecular weight of 510.99 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-3,4-dimethylcyclohexylidene]amino]oxyacetic acid is sourced from PubChem (CID 155076214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).