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

C28H23ClFN3O4 — CID 56959420

IUPAC5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C3=NOC(c4cccc(Cl)c4)C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H23ClFN3O4/c29-19-5-3-4-18(14-19)25-16-23(32-37-25)17-8-13-22-24(15-17)31-26(6-1-2-7-27(34)35)33(28(22)36)21-11-9-20(30)10-12-21/h3-5,8-15,25H,1-2,6-7,16H2,(H,34,35)
InChIKeyHBXYDTSXLGKVOY-UHFFFAOYSA-N
MW519.96 g/mol
LogP5.84
Rot. Bonds8

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

5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56959420) has the molecular formula C28H23ClFN3O4 and a molecular weight of 519.96 g/mol. Its IUPAC name is 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56959420
Molecular FormulaC28H23ClFN3O4
Molecular Weight519.96 g/mol
Exact Mass519.14
IUPAC Name5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C3=NOC(c4cccc(Cl)c4)C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H23ClFN3O4/c29-19-5-3-4-18(14-19)25-16-23(32-37-25)17-8-13-22-24(15-17)31-26(6-1-2-7-27(34)35)33(28(22)36)21-11-9-20(30)10-12-21/h3-5,8-15,25H,1-2,6-7,16H2,(H,34,35)
InChIKeyHBXYDTSXLGKVOY-UHFFFAOYSA-N
XLogP5.84
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 55.84
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-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 56959420) is 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C3=NOC(c4cccc(Cl)c4)C3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is HBXYDTSXLGKVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O4/c29-19-5-3-4-18(14-19)25-16-23(32-37-25)17-8-13-22-24(15-17)31-26(6-1-2-7-27(34)35)33(28(22)36)21-11-9-20(30)10-12-21/h3-5,8-15,25H,1-2,6-7,16H2,(H,34,35).
What are the key properties of 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 519.96 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56959420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).