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

C18H16FNO4 — CID 169003710

IUPACmethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H16FNO4/c1-23-13-6-3-11(4-7-13)10-20-16(18(22)24-2)14-8-5-12(19)9-15(14)17(20)21/h3-9,16H,10H2,1-2H3
InChIKeyZQXYYCXQAHLUJJ-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.70
Rot. Bonds4

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

methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 169003710) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
PubChem CID169003710
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Namemethyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H16FNO4/c1-23-13-6-3-11(4-7-13)10-20-16(18(22)24-2)14-8-5-12(19)9-15(14)17(20)21/h3-9,16H,10H2,1-2H3
InChIKeyZQXYYCXQAHLUJJ-UHFFFAOYSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 171545159
(7R)-7-(4-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714311
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 170313231
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
CID 143641585
(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656066
methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 98056170
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108697301
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 150666974
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate (CID 169003710) is methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate is COC(=O)C1c2ccc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is ZQXYYCXQAHLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-23-13-6-3-11(4-7-13)10-20-16(18(22)24-2)14-8-5-12(19)9-15(14)17(20)21/h3-9,16H,10H2,1-2H3.
What are the key properties of methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 169003710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).