2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C30H19N3O7 — CID 171350332

IUPAC2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc4c(c3)OCO4)ccc2o1
InChIInChI=1S/C30H19N3O7/c1-31-22-7-5-18(33-28(34)19-6-2-17(30(36)37)10-20(19)29(33)35)13-21(22)27-32-23-11-15(3-8-24(23)40-27)16-4-9-25-26(12-16)39-14-38-25/h2-13,31H,14H2,1H3,(H,36,37)
InChIKeyVHFHBWPQUVXBPG-UHFFFAOYSA-N
MW533.50 g/mol
LogP5.43
Rot. Bonds5

About 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 171350332) has the molecular formula C30H19N3O7 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID171350332
Molecular FormulaC30H19N3O7
Molecular Weight533.50 g/mol
Exact Mass533.12
IUPAC Name2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc4c(c3)OCO4)ccc2o1
InChIInChI=1S/C30H19N3O7/c1-31-22-7-5-18(33-28(34)19-6-2-17(30(36)37)10-20(19)29(33)35)13-21(22)27-32-23-11-15(3-8-24(23)40-27)16-4-9-25-26(12-16)39-14-38-25/h2-13,31H,14H2,1H3,(H,36,37)
InChIKeyVHFHBWPQUVXBPG-UHFFFAOYSA-N
XLogP5.43
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 171350332) is 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc4c(c3)OCO4)ccc2o1.
What is the InChIKey of 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is VHFHBWPQUVXBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O7/c1-31-22-7-5-18(33-28(34)19-6-2-17(30(36)37)10-20(19)29(33)35)13-21(22)27-32-23-11-15(3-8-24(23)40-27)16-4-9-25-26(12-16)39-14-38-25/h2-13,31H,14H2,1H3,(H,36,37).
What are the key properties of 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 533.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-(methylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 171350332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).