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

C31H22FN3O5 — CID 10196332

IUPAC2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C31H22FN3O5/c1-2-13-33-25-11-9-21(35-29(36)22-10-5-19(31(38)39)14-23(22)30(35)37)16-24(25)28-34-26-15-18(6-12-27(26)40-28)17-3-7-20(32)8-4-17/h3-12,14-16,33H,2,13H2,1H3,(H,38,39)
InChIKeyKGVSTFTVOJYOKH-UHFFFAOYSA-N
MW535.53 g/mol
LogP6.62
Rot. Bonds7

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

2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 10196332) has the molecular formula C31H22FN3O5 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID10196332
Molecular FormulaC31H22FN3O5
Molecular Weight535.53 g/mol
Exact Mass535.15
IUPAC Name2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C31H22FN3O5/c1-2-13-33-25-11-9-21(35-29(36)22-10-5-19(31(38)39)14-23(22)30(35)37)16-24(25)28-34-26-15-18(6-12-27(26)40-28)17-3-7-20(32)8-4-17/h3-12,14-16,33H,2,13H2,1H3,(H,38,39)
InChIKeyKGVSTFTVOJYOKH-UHFFFAOYSA-N
XLogP6.62
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 10196332) is 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is KGVSTFTVOJYOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O5/c1-2-13-33-25-11-9-21(35-29(36)22-10-5-19(31(38)39)14-23(22)30(35)37)16-24(25)28-34-26-15-18(6-12-27(26)40-28)17-3-7-20(32)8-4-17/h3-12,14-16,33H,2,13H2,1H3,(H,38,39).
What are the key properties of 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 535.53 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]-4-(propylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 10196332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).