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

C21H20FNO5 — CID 167507113

IUPACmethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate
SMILESCOC(=O)C1(CC(C)=O)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H20FNO5/c1-13(24)11-21(20(26)28-3)18-9-6-15(22)10-17(18)19(25)23(21)12-14-4-7-16(27-2)8-5-14/h4-10H,11-12H2,1-3H3
InChIKeyUCMRMPPGLOKNLD-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.84
Rot. Bonds6

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

methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate (PubChem CID 167507113) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate
PubChem CID167507113
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Namemethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate
SMILESCOC(=O)C1(CC(C)=O)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H20FNO5/c1-13(24)11-21(20(26)28-3)18-9-6-15(22)10-17(18)19(25)23(21)12-14-4-7-16(27-2)8-5-14/h4-10H,11-12H2,1-3H3
InChIKeyUCMRMPPGLOKNLD-UHFFFAOYSA-N
XLogP2.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate (CID 167507113) is methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate is COC(=O)C1(CC(C)=O)c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate?
The InChIKey is UCMRMPPGLOKNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-13(24)11-21(20(26)28-3)18-9-6-15(22)10-17(18)19(25)23(21)12-14-4-7-16(27-2)8-5-14/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate?
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate is sourced from PubChem (CID 167507113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).