ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate

C32H47ClFNO7 — CID 155069245

IUPACethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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(OCC)OCC)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C32H47ClFNO7/c1-9-38-26(36)18-42-35-25-15-13-21(5)32(8,23(25)7)17-16-20(4)12-14-24-29(37)27(31(39-10-2)40-11-3)22(6)28(33)30(24)41-19-34/h12,16-17,21,23,31,37H,9-11,13-15,18-19H2,1-8H3/b17-16+,20-12+,35-25?/t21-,23+,32+/m1/s1
InChIKeyPVJSHDIQMNZWAF-LUZSBROXSA-N
MW612.18 g/mol
LogP7.78
Rot. Bonds15

About ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate

ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate (PubChem CID 155069245) has the molecular formula C32H47ClFNO7 and a molecular weight of 612.18 g/mol. Its IUPAC name is ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate
PubChem CID155069245
Molecular FormulaC32H47ClFNO7
Molecular Weight612.18 g/mol
Exact Mass611.30
IUPAC Nameethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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(OCC)OCC)c(C)c(Cl)c2OCF)[C@H]1C
InChIInChI=1S/C32H47ClFNO7/c1-9-38-26(36)18-42-35-25-15-13-21(5)32(8,23(25)7)17-16-20(4)12-14-24-29(37)27(31(39-10-2)40-11-3)22(6)28(33)30(24)41-19-34/h12,16-17,21,23,31,37H,9-11,13-15,18-19H2,1-8H3/b17-16+,20-12+,35-25?/t21-,23+,32+/m1/s1
InChIKeyPVJSHDIQMNZWAF-LUZSBROXSA-N
XLogP7.78
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.18
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate (CID 155069245) is ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-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(OCC)OCC)c(C)c(Cl)c2OCF)[C@H]1C.
What is the InChIKey of ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate?
The InChIKey is PVJSHDIQMNZWAF-LUZSBROXSA-N. The full InChI is InChI=1S/C32H47ClFNO7/c1-9-38-26(36)18-42-35-25-15-13-21(5)32(8,23(25)7)17-16-20(4)12-14-24-29(37)27(31(39-10-2)40-11-3)22(6)28(33)30(24)41-19-34/h12,16-17,21,23,31,37H,9-11,13-15,18-19H2,1-8H3/b17-16+,20-12+,35-25?/t21-,23+,32+/m1/s1.
What are the key properties of ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate?
ethyl 2-[[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate has a molecular weight of 612.18 g/mol, XLogP of 7.78, 15 rotatable bonds, 1 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-5-(diethoxymethyl)-2-(fluoromethoxy)-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate is sourced from PubChem (CID 155069245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).