1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid

C32H22F3N3O5 — CID 44576553

IUPAC1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid
SMILESCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1
InChIInChI=1S/C32H22F3N3O5/c1-2-13-36-25-11-9-21(38-29(39)22-10-5-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(6-12-27(26)43-28)17-3-7-20(8-4-17)32(33,34)35/h3-12,14-16,36H,2,13H2,1H3,(H,41,42)
InChIKeyDWJXRPYUEKLYQZ-UHFFFAOYSA-N
MW585.54 g/mol
LogP7.50
Rot. Bonds7

About 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid (PubChem CID 44576553) has the molecular formula C32H22F3N3O5 and a molecular weight of 585.54 g/mol. Its IUPAC name is 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid
PubChem CID44576553
Molecular FormulaC32H22F3N3O5
Molecular Weight585.54 g/mol
Exact Mass585.15
IUPAC Name1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid
SMILESCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1
InChIInChI=1S/C32H22F3N3O5/c1-2-13-36-25-11-9-21(38-29(39)22-10-5-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(6-12-27(26)43-28)17-3-7-20(8-4-17)32(33,34)35/h3-12,14-16,36H,2,13H2,1H3,(H,41,42)
InChIKeyDWJXRPYUEKLYQZ-UHFFFAOYSA-N
XLogP7.50
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 57.50
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 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid (CID 44576553) is 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid is CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1.
What is the InChIKey of 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?
The InChIKey is DWJXRPYUEKLYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N3O5/c1-2-13-36-25-11-9-21(38-29(39)22-10-5-19(31(41)42)14-23(22)30(38)40)16-24(25)28-37-26-15-18(6-12-27(26)43-28)17-3-7-20(8-4-17)32(33,34)35/h3-12,14-16,36H,2,13H2,1H3,(H,41,42).
What are the key properties of 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid has a molecular weight of 585.54 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[4-(propylamino)-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 44576553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).