3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid

C28H19F3N2O6 — CID 71274205

IUPAC3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C28H19F3N2O6/c1-13-8-14(26(38)39)10-17(9-13)33-24(36)19-7-5-16(12-21(19)25(33)37)27(2,28(29,30)31)15-4-6-18-20(11-15)23(35)32(3)22(18)34/h4-12H,1-3H3,(H,38,39)
InChIKeyKHPBEQFTNRFQRG-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.59
Rot. Bonds4

About 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid

3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid (PubChem CID 71274205) has the molecular formula C28H19F3N2O6 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid
PubChem CID71274205
Molecular FormulaC28H19F3N2O6
Molecular Weight536.46 g/mol
Exact Mass536.12
IUPAC Name3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C28H19F3N2O6/c1-13-8-14(26(38)39)10-17(9-13)33-24(36)19-7-5-16(12-21(19)25(33)37)27(2,28(29,30)31)15-4-6-18-20(11-15)23(35)32(3)22(18)34/h4-12H,1-3H3,(H,38,39)
InChIKeyKHPBEQFTNRFQRG-UHFFFAOYSA-N
XLogP4.59
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid (CID 71274205) is 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?
The InChIKey is KHPBEQFTNRFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O6/c1-13-8-14(26(38)39)10-17(9-13)33-24(36)19-7-5-16(12-21(19)25(33)37)27(2,28(29,30)31)15-4-6-18-20(11-15)23(35)32(3)22(18)34/h4-12H,1-3H3,(H,38,39).
What are the key properties of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?
3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 536.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 71274205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).