3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate

C24H26FNO6 — CID 67466736

IUPAC3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(C(=O)OCCCF)CC2)c1OC
InChIInChI=1S/C24H26FNO6/c1-29-19-7-6-17(15-4-5-18-16(12-15)13-26-22(18)27)20(21(19)30-2)32-14-24(8-9-24)23(28)31-11-3-10-25/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,26,27)
InChIKeyFMMXDDSUROQGRN-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.68
Rot. Bonds10

About 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate

3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 67466736) has the molecular formula C24H26FNO6 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID67466736
Molecular FormulaC24H26FNO6
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(C(=O)OCCCF)CC2)c1OC
InChIInChI=1S/C24H26FNO6/c1-29-19-7-6-17(15-4-5-18-16(12-15)13-26-22(18)27)20(21(19)30-2)32-14-24(8-9-24)23(28)31-11-3-10-25/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,26,27)
InChIKeyFMMXDDSUROQGRN-UHFFFAOYSA-N
XLogP3.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 67466736) is 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(C(=O)OCCCF)CC2)c1OC.
What is the InChIKey of 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is FMMXDDSUROQGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO6/c1-29-19-7-6-17(15-4-5-18-16(12-15)13-26-22(18)27)20(21(19)30-2)32-14-24(8-9-24)23(28)31-11-3-10-25/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67466736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).