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

C26H34ClFN2O6 — CID 155069248

IUPAC2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=NOCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF
InChIInChI=1S/C26H34ClFN2O6/c1-15(6-8-19-24(33)20(12-29-34)17(3)23(27)25(19)35-14-28)10-11-26(5)16(2)7-9-21(18(26)4)30-36-13-22(31)32/h6,10-12,16,18,33-34H,7-9,13-14H2,1-5H3,(H,31,32)/b11-10+,15-6+,29-12+,30-21?/t16-,18+,26+/m1/s1
InChIKeyXIQOXHPVGFSLQW-RCBOGNTFSA-N
MW525.02 g/mol
LogP6.04
Rot. Bonds10

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

2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid (PubChem CID 155069248) has the molecular formula C26H34ClFN2O6 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
PubChem CID155069248
Molecular FormulaC26H34ClFN2O6
Molecular Weight525.02 g/mol
Exact Mass524.21
IUPAC Name2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=NOCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF
InChIInChI=1S/C26H34ClFN2O6/c1-15(6-8-19-24(33)20(12-29-34)17(3)23(27)25(19)35-14-28)10-11-26(5)16(2)7-9-21(18(26)4)30-36-13-22(31)32/h6,10-12,16,18,33-34H,7-9,13-14H2,1-5H3,(H,31,32)/b11-10+,15-6+,29-12+,30-21?/t16-,18+,26+/m1/s1
InChIKeyXIQOXHPVGFSLQW-RCBOGNTFSA-N
XLogP6.04
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 56.04
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-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid (CID 155069248) is 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid is CC(/C=C/[C@@]1(C)[C@H](C)CCC(=NOCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF.
What is the InChIKey of 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
The InChIKey is XIQOXHPVGFSLQW-RCBOGNTFSA-N. The full InChI is InChI=1S/C26H34ClFN2O6/c1-15(6-8-19-24(33)20(12-29-34)17(3)23(27)25(19)35-14-28)10-11-26(5)16(2)7-9-21(18(26)4)30-36-13-22(31)32/h6,10-12,16,18,33-34H,7-9,13-14H2,1-5H3,(H,31,32)/b11-10+,15-6+,29-12+,30-21?/t16-,18+,26+/m1/s1.
What are the key properties of 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid?
2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid has a molecular weight of 525.02 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid is sourced from PubChem (CID 155069248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).