methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate

C20H18FNO5 — CID 167507111

IUPACmethyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
SMILESCOC(=O)[C@]1(CC=O)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H18FNO5/c1-26-15-6-3-13(4-7-15)12-22-18(24)16-11-14(21)5-8-17(16)20(22,9-10-23)19(25)27-2/h3-8,10-11H,9,12H2,1-2H3/t20-/m0/s1
InChIKeyYIUBTWAKNAKHGQ-FQEVSTJZSA-N
MW371.36 g/mol
LogP2.45
Rot. Bonds6

About methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate

methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate (PubChem CID 167507111) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
PubChem CID167507111
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Namemethyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
SMILESCOC(=O)[C@]1(CC=O)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H18FNO5/c1-26-15-6-3-13(4-7-15)12-22-18(24)16-11-14(21)5-8-17(16)20(22,9-10-23)19(25)27-2/h3-8,10-11H,9,12H2,1-2H3/t20-/m0/s1
InChIKeyYIUBTWAKNAKHGQ-FQEVSTJZSA-N
XLogP2.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
The IUPAC name of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate (CID 167507111) is methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate.
What is the SMILES notation for methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
The canonical SMILES for methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate is COC(=O)[C@]1(CC=O)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
The InChIKey is YIUBTWAKNAKHGQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18FNO5/c1-26-15-6-3-13(4-7-15)12-22-18(24)16-11-14(21)5-8-17(16)20(22,9-10-23)19(25)27-2/h3-8,10-11H,9,12H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate has a molecular weight of 371.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate is sourced from PubChem (CID 167507111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).