methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate

C23H16FNO4 — CID 20601399

IUPACmethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)c(F)c2)c1
InChIInChI=1S/C23H16FNO4/c1-29-23(28)16-6-4-5-14(11-16)15-9-10-17(20(24)12-15)13-25-21(26)18-7-2-3-8-19(18)22(25)27/h2-12H,13H2,1H3
InChIKeyAQWTZPOBKSJAIF-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.08
Rot. Bonds4

About methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate

methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate (PubChem CID 20601399) has the molecular formula C23H16FNO4 and a molecular weight of 389.38 g/mol. Its IUPAC name is methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate
PubChem CID20601399
Molecular FormulaC23H16FNO4
Molecular Weight389.38 g/mol
Exact Mass389.11
IUPAC Namemethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)c(F)c2)c1
InChIInChI=1S/C23H16FNO4/c1-29-23(28)16-6-4-5-14(11-16)15-9-10-17(20(24)12-15)13-25-21(26)18-7-2-3-8-19(18)22(25)27/h2-12H,13H2,1H3
InChIKeyAQWTZPOBKSJAIF-UHFFFAOYSA-N
XLogP4.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate?
The IUPAC name of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate (CID 20601399) is methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate is COC(=O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)c(F)c2)c1.
What is the InChIKey of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate?
The InChIKey is AQWTZPOBKSJAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO4/c1-29-23(28)16-6-4-5-14(11-16)15-9-10-17(20(24)12-15)13-25-21(26)18-7-2-3-8-19(18)22(25)27/h2-12H,13H2,1H3.
What are the key properties of methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate?
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate has a molecular weight of 389.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoate is sourced from PubChem (CID 20601399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).