4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid

C22H16N2O4 — CID 12626569

IUPAC4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16N2O4/c25-21-18-8-4-5-9-19(18)23-20(14-28-17-6-2-1-3-7-17)24(21)16-12-10-15(11-13-16)22(26)27/h1-13H,14H2,(H,26,27)
InChIKeyBREVGTPDIJQRAA-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.66
Rot. Bonds5

About 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid

4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid (PubChem CID 12626569) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
PubChem CID12626569
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16N2O4/c25-21-18-8-4-5-9-19(18)23-20(14-28-17-6-2-1-3-7-17)24(21)16-12-10-15(11-13-16)22(26)27/h1-13H,14H2,(H,26,27)
InChIKeyBREVGTPDIJQRAA-UHFFFAOYSA-N
XLogP3.66
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400
2,2,2-trichloro-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 1386332
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-anilino-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 172639985
4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid
CID 101077252
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
2-(4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 122540146
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid (CID 12626569) is 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(COc3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid?
The InChIKey is BREVGTPDIJQRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-21-18-8-4-5-9-19(18)23-20(14-28-17-6-2-1-3-7-17)24(21)16-12-10-15(11-13-16)22(26)27/h1-13H,14H2,(H,26,27).
What are the key properties of 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid?
4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid is sourced from PubChem (CID 12626569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).