5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid

C32H31N3O4 — CID 123973275

IUPAC5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid
SMILESC=C(C)c1ccc(-n2c(CCCCC(=O)O)nc3cc(C4(C)CC(c5ccccc5)=NO4)ccc3c2=O)cc1
InChIInChI=1S/C32H31N3O4/c1-21(2)22-13-16-25(17-14-22)35-29(11-7-8-12-30(36)37)33-27-19-24(15-18-26(27)31(35)38)32(3)20-28(34-39-32)23-9-5-4-6-10-23/h4-6,9-10,13-19H,1,7-8,11-12,20H2,2-3H3,(H,36,37)
InChIKeyKGIJGAAFBBLMPF-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.26
Rot. Bonds9

About 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid

5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid (PubChem CID 123973275) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid
PubChem CID123973275
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid
SMILESC=C(C)c1ccc(-n2c(CCCCC(=O)O)nc3cc(C4(C)CC(c5ccccc5)=NO4)ccc3c2=O)cc1
InChIInChI=1S/C32H31N3O4/c1-21(2)22-13-16-25(17-14-22)35-29(11-7-8-12-30(36)37)33-27-19-24(15-18-26(27)31(35)38)32(3)20-28(34-39-32)23-9-5-4-6-10-23/h4-6,9-10,13-19H,1,7-8,11-12,20H2,2-3H3,(H,36,37)
InChIKeyKGIJGAAFBBLMPF-UHFFFAOYSA-N
XLogP6.26
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.26
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-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid (CID 123973275) is 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid is C=C(C)c1ccc(-n2c(CCCCC(=O)O)nc3cc(C4(C)CC(c5ccccc5)=NO4)ccc3c2=O)cc1.
What is the InChIKey of 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid?
The InChIKey is KGIJGAAFBBLMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-21(2)22-13-16-25(17-14-22)35-29(11-7-8-12-30(36)37)33-27-19-24(15-18-26(27)31(35)38)32(3)20-28(34-39-32)23-9-5-4-6-10-23/h4-6,9-10,13-19H,1,7-8,11-12,20H2,2-3H3,(H,36,37).
What are the key properties of 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid?
5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid has a molecular weight of 521.62 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 123973275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).