methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate

C20H20FNO4 — CID 174253218

IUPACmethyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate
SMILESCC[C@@]1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H20FNO4/c1-4-20(19(24)26-3)17-10-7-14(21)11-16(17)18(23)22(20)12-13-5-8-15(25-2)9-6-13/h5-11H,4,12H2,1-3H3/t20-/m0/s1
InChIKeyOHLRTVNFWMMQSE-FQEVSTJZSA-N
MW357.38 g/mol
LogP3.27
Rot. Bonds5

About methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate

methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate (PubChem CID 174253218) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate
PubChem CID174253218
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate
SMILESCC[C@@]1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H20FNO4/c1-4-20(19(24)26-3)17-10-7-14(21)11-16(17)18(23)22(20)12-13-5-8-15(25-2)9-6-13/h5-11H,4,12H2,1-3H3/t20-/m0/s1
InChIKeyOHLRTVNFWMMQSE-FQEVSTJZSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate?
The IUPAC name of methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate (CID 174253218) is methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate?
The canonical SMILES for methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate is CC[C@@]1(C(=O)OC)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate?
The InChIKey is OHLRTVNFWMMQSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-4-20(19(24)26-3)17-10-7-14(21)11-16(17)18(23)22(20)12-13-5-8-15(25-2)9-6-13/h5-11H,4,12H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate?
methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 174253218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).