5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid

C28H21F2N3O4 — CID 56959142

IUPAC5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(-c4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H21F2N3O4/c29-19-8-5-17(6-9-19)25-16-23(32-37-25)18-7-14-22-24(15-18)31-26(3-1-2-4-27(34)35)33(28(22)36)21-12-10-20(30)11-13-21/h5-16H,1-4H2,(H,34,35)
InChIKeyGRBFQPCRWRUUCB-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.78
Rot. Bonds8

About 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid

5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56959142) has the molecular formula C28H21F2N3O4 and a molecular weight of 501.49 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56959142
Molecular FormulaC28H21F2N3O4
Molecular Weight501.49 g/mol
Exact Mass501.15
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(-c4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H21F2N3O4/c29-19-8-5-17(6-9-19)25-16-23(32-37-25)18-7-14-22-24(15-18)31-26(3-1-2-4-27(34)35)33(28(22)36)21-12-10-20(30)11-13-21/h5-16H,1-4H2,(H,34,35)
InChIKeyGRBFQPCRWRUUCB-UHFFFAOYSA-N
XLogP5.78
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 56959142) is 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(-c4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is GRBFQPCRWRUUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O4/c29-19-8-5-17(6-9-19)25-16-23(32-37-25)18-7-14-22-24(15-18)31-26(3-1-2-4-27(34)35)33(28(22)36)21-12-10-20(30)11-13-21/h5-16H,1-4H2,(H,34,35).
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 501.49 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56959142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).