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

C30H28FN3O5 — CID 56959565

IUPAC5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESCOCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C30H28FN3O5/c1-38-19-30(21-7-3-2-4-8-21)18-26(33-39-30)20-11-16-24-25(17-20)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)
InChIKeyULKNRPLKMTVYOB-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.99
Rot. Bonds10

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

5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56959565) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56959565
Molecular FormulaC30H28FN3O5
Molecular Weight529.57 g/mol
Exact Mass529.20
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESCOCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C30H28FN3O5/c1-38-19-30(21-7-3-2-4-8-21)18-26(33-39-30)20-11-16-24-25(17-20)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)
InChIKeyULKNRPLKMTVYOB-UHFFFAOYSA-N
XLogP4.99
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 56959565) is 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is COCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is ULKNRPLKMTVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-38-19-30(21-7-3-2-4-8-21)18-26(33-39-30)20-11-16-24-25(17-20)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36).
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 529.57 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56959565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).