3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

C24H16N4O6 — CID 91418532

IUPAC3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(COc3ccc4c(=O)n(-c5ccc(O)cc5)cnc4c3)no2)c1
InChIInChI=1S/C24H16N4O6/c29-17-6-4-16(5-7-17)28-13-25-20-11-18(8-9-19(20)23(28)30)33-12-21-26-22(34-27-21)14-2-1-3-15(10-14)24(31)32/h1-11,13,29H,12H2,(H,31,32)
InChIKeyPKTVUPFDMUPOTG-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.42
Rot. Bonds6

About 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 91418532) has the molecular formula C24H16N4O6 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID91418532
Molecular FormulaC24H16N4O6
Molecular Weight456.41 g/mol
Exact Mass456.11
IUPAC Name3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(COc3ccc4c(=O)n(-c5ccc(O)cc5)cnc4c3)no2)c1
InChIInChI=1S/C24H16N4O6/c29-17-6-4-16(5-7-17)28-13-25-20-11-18(8-9-19(20)23(28)30)33-12-21-26-22(34-27-21)14-2-1-3-15(10-14)24(31)32/h1-11,13,29H,12H2,(H,31,32)
InChIKeyPKTVUPFDMUPOTG-UHFFFAOYSA-N
XLogP3.42
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

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Related Compounds

prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 25033242
3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 24960991
ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate
CID 140529940
propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 42606964
3-(4-oxoquinazolin-3-yl)benzoic acid
CID 7749421
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844357
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
4-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]chromen-2-one
CID 164886608
4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400
3-[4-[(4-chlorophenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 166873730

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 91418532) is 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nc(COc3ccc4c(=O)n(-c5ccc(O)cc5)cnc4c3)no2)c1.
What is the InChIKey of 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is PKTVUPFDMUPOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6/c29-17-6-4-16(5-7-17)28-13-25-20-11-18(8-9-19(20)23(28)30)33-12-21-26-22(34-27-21)14-2-1-3-15(10-14)24(31)32/h1-11,13,29H,12H2,(H,31,32).
What are the key properties of 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 456.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 91418532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).