ethyl 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]oxyacetate

C28H38ClFN2O6 — CID 155069252

IUPACethyl 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]oxyacetate
SMILESCCOC(=O)CON=C1CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(/C=N/O)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C28H38ClFN2O6/c1-7-36-24(33)15-38-32-23-11-9-18(3)28(6,20(23)5)13-12-17(2)8-10-21-26(34)22(14-31-35)19(4)25(29)27(21)37-16-30/h8,12-14,18,20,34-35H,7,9-11,15-16H2,1-6H3/b13-12+,17-8+,31-14+,32-23?/t18-,20+,28+/m1/s1
InChIKeyQTNPAEIHALTKSD-IHZVGPGDSA-N
MW553.07 g/mol
LogP6.52
Rot. Bonds11

About ethyl 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]oxyacetate

ethyl 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]oxyacetate (PubChem CID 155069252) has the molecular formula C28H38ClFN2O6 and a molecular weight of 553.07 g/mol. Its IUPAC name is ethyl 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]oxyacetate.

Molecular Properties

Compound Nameethyl 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]oxyacetate
PubChem CID155069252
Molecular FormulaC28H38ClFN2O6
Molecular Weight553.07 g/mol
Exact Mass552.24
IUPAC Nameethyl 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]oxyacetate
SMILESCCOC(=O)CON=C1CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(/C=N/O)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C28H38ClFN2O6/c1-7-36-24(33)15-38-32-23-11-9-18(3)28(6,20(23)5)13-12-17(2)8-10-21-26(34)22(14-31-35)19(4)25(29)27(21)37-16-30/h8,12-14,18,20,34-35H,7,9-11,15-16H2,1-6H3/b13-12+,17-8+,31-14+,32-23?/t18-,20+,28+/m1/s1
InChIKeyQTNPAEIHALTKSD-IHZVGPGDSA-N
XLogP6.52
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 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]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]oxyacetate?
The IUPAC name of ethyl 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]oxyacetate (CID 155069252) is ethyl 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]oxyacetate.
What is the SMILES notation for ethyl 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]oxyacetate?
The canonical SMILES for ethyl 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]oxyacetate is CCOC(=O)CON=C1CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(/C=N/O)c(C)c(Cl)c2OCF)[C@H]1C.
What is the InChIKey of ethyl 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]oxyacetate?
The InChIKey is QTNPAEIHALTKSD-IHZVGPGDSA-N. The full InChI is InChI=1S/C28H38ClFN2O6/c1-7-36-24(33)15-38-32-23-11-9-18(3)28(6,20(23)5)13-12-17(2)8-10-21-26(34)22(14-31-35)19(4)25(29)27(21)37-16-30/h8,12-14,18,20,34-35H,7,9-11,15-16H2,1-6H3/b13-12+,17-8+,31-14+,32-23?/t18-,20+,28+/m1/s1.
What are the key properties of ethyl 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]oxyacetate?
ethyl 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]oxyacetate has a molecular weight of 553.07 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]oxyacetate is sourced from PubChem (CID 155069252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).