methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate

C26H20F3NO6 — CID 69195739

IUPACmethyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(OCCCON2C(=O)c3ccccc3C2=O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H20F3NO6/c1-34-25(33)17-9-12-22(21(15-17)16-7-10-18(11-8-16)26(27,28)29)35-13-4-14-36-30-23(31)19-5-2-3-6-20(19)24(30)32/h2-3,5-12,15H,4,13-14H2,1H3
InChIKeyHTYSBBSHMKPRBG-UHFFFAOYSA-N
MW499.44 g/mol
LogP5.16
Rot. Bonds8

About methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate

methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 69195739) has the molecular formula C26H20F3NO6 and a molecular weight of 499.44 g/mol. Its IUPAC name is methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID69195739
Molecular FormulaC26H20F3NO6
Molecular Weight499.44 g/mol
Exact Mass499.12
IUPAC Namemethyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(OCCCON2C(=O)c3ccccc3C2=O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H20F3NO6/c1-34-25(33)17-9-12-22(21(15-17)16-7-10-18(11-8-16)26(27,28)29)35-13-4-14-36-30-23(31)19-5-2-3-6-20(19)24(30)32/h2-3,5-12,15H,4,13-14H2,1H3
InChIKeyHTYSBBSHMKPRBG-UHFFFAOYSA-N
XLogP5.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate (CID 69195739) is methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(OCCCON2C(=O)c3ccccc3C2=O)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is HTYSBBSHMKPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO6/c1-34-25(33)17-9-12-22(21(15-17)16-7-10-18(11-8-16)26(27,28)29)35-13-4-14-36-30-23(31)19-5-2-3-6-20(19)24(30)32/h2-3,5-12,15H,4,13-14H2,1H3.
What are the key properties of methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate?
methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 499.44 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-3-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 69195739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).