sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate

C34H40FNaO3 — CID 143366106

IUPACsodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
SMILESCCC(C)(CC)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1.CCC1(/C=C/c2ccccc2C)CO1.[Na+]
InChIInChI=1S/C21H25FO2.C13H16O.Na/c1-5-21(4,6-2)17-9-10-18(14(3)11-17)15-7-8-16(13-20(23)24)19(22)12-15;1-3-13(10-14-13)9-8-12-7-5-4-6-11(12)2;/h7-12H,5-6,13H2,1-4H3,(H,23,24);4-9H,3,10H2,1-2H3;/q;;+1/p-1/b;9-8+;
InChIKeyRFKKUZUNBQSUHC-NWALZDBPSA-M
MW538.68 g/mol
LogP4.36
Rot. Bonds9

About sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate

sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate (PubChem CID 143366106) has the molecular formula C34H40FNaO3 and a molecular weight of 538.68 g/mol. Its IUPAC name is sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namesodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
PubChem CID143366106
Molecular FormulaC34H40FNaO3
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Namesodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
SMILESCCC(C)(CC)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1.CCC1(/C=C/c2ccccc2C)CO1.[Na+]
InChIInChI=1S/C21H25FO2.C13H16O.Na/c1-5-21(4,6-2)17-9-10-18(14(3)11-17)15-7-8-16(13-20(23)24)19(22)12-15;1-3-13(10-14-13)9-8-12-7-5-4-6-11(12)2;/h7-12H,5-6,13H2,1-4H3,(H,23,24);4-9H,3,10H2,1-2H3;/q;;+1/p-1/b;9-8+;
InChIKeyRFKKUZUNBQSUHC-NWALZDBPSA-M
XLogP4.36
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The IUPAC name of sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate (CID 143366106) is sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate.
What is the SMILES notation for sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The canonical SMILES for sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate is CCC(C)(CC)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1.CCC1(/C=C/c2ccccc2C)CO1.[Na+].
What is the InChIKey of sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The InChIKey is RFKKUZUNBQSUHC-NWALZDBPSA-M. The full InChI is InChI=1S/C21H25FO2.C13H16O.Na/c1-5-21(4,6-2)17-9-10-18(14(3)11-17)15-7-8-16(13-20(23)24)19(22)12-15;1-3-13(10-14-13)9-8-12-7-5-4-6-11(12)2;/h7-12H,5-6,13H2,1-4H3,(H,23,24);4-9H,3,10H2,1-2H3;/q;;+1/p-1/b;9-8+;.
What are the key properties of sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate has a molecular weight of 538.68 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate is sourced from PubChem (CID 143366106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).