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

C25H32ClFN2O6 — CID 137233023

IUPAC2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid
SMILESCC(/C=C/[C@@]1(C)CCC/C(=N\OCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF
InChIInChI=1S/C25H32ClFN2O6/c1-15(9-11-25(4)10-5-6-20(17(25)3)29-35-13-21(30)31)7-8-18-23(32)19(12-28-33)16(2)22(26)24(18)34-14-27/h7,9,11-12,17,32-33H,5-6,8,10,13-14H2,1-4H3,(H,30,31)/b11-9+,15-7+,28-12+,29-20+/t17-,25+/m0/s1
InChIKeyOSUIFIFUZZZURR-YFRSPDSOSA-N
MW510.99 g/mol
LogP5.80
Rot. Bonds10

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

2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid (PubChem CID 137233023) has the molecular formula C25H32ClFN2O6 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid
PubChem CID137233023
Molecular FormulaC25H32ClFN2O6
Molecular Weight510.99 g/mol
Exact Mass510.19
IUPAC Name2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid
SMILESCC(/C=C/[C@@]1(C)CCC/C(=N\OCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF
InChIInChI=1S/C25H32ClFN2O6/c1-15(9-11-25(4)10-5-6-20(17(25)3)29-35-13-21(30)31)7-8-18-23(32)19(12-28-33)16(2)22(26)24(18)34-14-27/h7,9,11-12,17,32-33H,5-6,8,10,13-14H2,1-4H3,(H,30,31)/b11-9+,15-7+,28-12+,29-20+/t17-,25+/m0/s1
InChIKeyOSUIFIFUZZZURR-YFRSPDSOSA-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)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid (CID 137233023) is 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid is CC(/C=C/[C@@]1(C)CCC/C(=N\OCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(/C=N/O)c(C)c(Cl)c1OCF.
What is the InChIKey of 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid?
The InChIKey is OSUIFIFUZZZURR-YFRSPDSOSA-N. The full InChI is InChI=1S/C25H32ClFN2O6/c1-15(9-11-25(4)10-5-6-20(17(25)3)29-35-13-21(30)31)7-8-18-23(32)19(12-28-33)16(2)22(26)24(18)34-14-27/h7,9,11-12,17,32-33H,5-6,8,10,13-14H2,1-4H3,(H,30,31)/b11-9+,15-7+,28-12+,29-20+/t17-,25+/m0/s1.
What are the key properties of 2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid?
2-[(E)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-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)-[(2R,3R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-6-hydroxy-5-[(E)-hydroxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3-dimethylcyclohexylidene]amino]oxyacetic acid is sourced from PubChem (CID 137233023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).