(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C22H16FNO6 — CID 7738814

IUPAC(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C22H16FNO6/c1-28-19-7-5-15(23)9-14(19)12-30-22(27)13-4-6-17-18(10-13)21(26)24(20(17)25)11-16-3-2-8-29-16/h2-10H,11-12H2,1H3
InChIKeyVDCGHMHSZDBPGB-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.58
Rot. Bonds6

About (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738814) has the molecular formula C22H16FNO6 and a molecular weight of 409.37 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738814
Molecular FormulaC22H16FNO6
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C22H16FNO6/c1-28-19-7-5-15(23)9-14(19)12-30-22(27)13-4-6-17-18(10-13)21(26)24(20(17)25)11-16-3-2-8-29-16/h2-10H,11-12H2,1H3
InChIKeyVDCGHMHSZDBPGB-UHFFFAOYSA-N
XLogP3.58
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738829
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 31198516
[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490940
(3-methyl-1,2-oxazol-5-yl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 18099878
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 29443715
2-(2-methylphenoxy)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738804
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511048
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46511261
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 7738814) is (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(F)cc1COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VDCGHMHSZDBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO6/c1-28-19-7-5-15(23)9-14(19)12-30-22(27)13-4-6-17-18(10-13)21(26)24(20(17)25)11-16-3-2-8-29-16/h2-10H,11-12H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).