4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid

C32H19NO6 — CID 3585233

IUPAC4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)cc2)cc1
InChIInChI=1S/C32H19NO6/c34-29(20-8-13-23(14-9-20)39-24-15-10-21(11-16-24)32(37)38)22-12-17-26-27(18-22)31(36)33(30(26)35)28-7-3-5-19-4-1-2-6-25(19)28/h1-18H,(H,37,38)
InChIKeyVHEXJIHEHHNFGH-UHFFFAOYSA-N
MW513.51 g/mol
LogP6.36
Rot. Bonds6

About 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid

4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid (PubChem CID 3585233) has the molecular formula C32H19NO6 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid
PubChem CID3585233
Molecular FormulaC32H19NO6
Molecular Weight513.51 g/mol
Exact Mass513.12
IUPAC Name4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)cc2)cc1
InChIInChI=1S/C32H19NO6/c34-29(20-8-13-23(14-9-20)39-24-15-10-21(11-16-24)32(37)38)22-12-17-26-27(18-22)31(36)33(30(26)35)28-7-3-5-19-4-1-2-6-25(19)28/h1-18H,(H,37,38)
InChIKeyVHEXJIHEHHNFGH-UHFFFAOYSA-N
XLogP6.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 56.36
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 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid?
The IUPAC name of 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid (CID 3585233) is 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid?
The canonical SMILES for 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)cc2)cc1.
What is the InChIKey of 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid?
The InChIKey is VHEXJIHEHHNFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NO6/c34-29(20-8-13-23(14-9-20)39-24-15-10-21(11-16-24)32(37)38)22-12-17-26-27(18-22)31(36)33(30(26)35)28-7-3-5-19-4-1-2-6-25(19)28/h1-18H,(H,37,38).
What are the key properties of 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid?
4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid has a molecular weight of 513.51 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)phenoxy]benzoic acid is sourced from PubChem (CID 3585233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).