4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid

C25H20N2O6 — CID 11988626

IUPAC4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CC(=O)Oc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C25H20N2O6/c1-32-19-8-4-16(5-9-19)12-23(28)33-20-10-11-22-21(13-20)24(29)27(15-26-22)14-17-2-6-18(7-3-17)25(30)31/h2-11,13,15H,12,14H2,1H3,(H,30,31)
InChIKeyUWWAUEVJDALVAW-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.30
Rot. Bonds7

About 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid

4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 11988626) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID11988626
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CC(=O)Oc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C25H20N2O6/c1-32-19-8-4-16(5-9-19)12-23(28)33-20-10-11-22-21(13-20)24(29)27(15-26-22)14-17-2-6-18(7-3-17)25(30)31/h2-11,13,15H,12,14H2,1H3,(H,30,31)
InChIKeyUWWAUEVJDALVAW-UHFFFAOYSA-N
XLogP3.30
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid (CID 11988626) is 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid is COc1ccc(CC(=O)Oc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1.
What is the InChIKey of 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is UWWAUEVJDALVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-32-19-8-4-16(5-9-19)12-23(28)33-20-10-11-22-21(13-20)24(29)27(15-26-22)14-17-2-6-18(7-3-17)25(30)31/h2-11,13,15H,12,14H2,1H3,(H,30,31).
What are the key properties of 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid?
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 444.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11988626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).