methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate

C18H16FNO4 — CID 123842736

IUPACmethyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate
SMILESCOC(=O)c1cc2cn(Cc3ccc(OC)cc3)c(O)c2cc1F
InChIInChI=1S/C18H16FNO4/c1-23-13-5-3-11(4-6-13)9-20-10-12-7-15(18(22)24-2)16(19)8-14(12)17(20)21/h3-8,10,21H,9H2,1-2H3
InChIKeyCUQIXGKYXRVGOJ-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.33
Rot. Bonds4

About methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate

methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate (PubChem CID 123842736) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate
PubChem CID123842736
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Namemethyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate
SMILESCOC(=O)c1cc2cn(Cc3ccc(OC)cc3)c(O)c2cc1F
InChIInChI=1S/C18H16FNO4/c1-23-13-5-3-11(4-6-13)9-20-10-12-7-15(18(22)24-2)16(19)8-14(12)17(20)21/h3-8,10,21H,9H2,1-2H3
InChIKeyCUQIXGKYXRVGOJ-UHFFFAOYSA-N
XLogP3.33
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate?
The IUPAC name of methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate (CID 123842736) is methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate.
What is the SMILES notation for methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate?
The canonical SMILES for methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate is COC(=O)c1cc2cn(Cc3ccc(OC)cc3)c(O)c2cc1F.
What is the InChIKey of methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate?
The InChIKey is CUQIXGKYXRVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-23-13-5-3-11(4-6-13)9-20-10-12-7-15(18(22)24-2)16(19)8-14(12)17(20)21/h3-8,10,21H,9H2,1-2H3.
What are the key properties of methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate?
methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylate is sourced from PubChem (CID 123842736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).