4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid

C17H14N2O4 — CID 66893674

IUPAC4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H14N2O4/c1-10(11-6-8-12(9-7-11)16(21)22)19-15(20)13-4-2-3-5-14(13)18-17(19)23/h2-10H,1H3,(H,18,23)(H,21,22)
InChIKeyJZXHYQWXTIFIOL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.00
Rot. Bonds3

About 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid

4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid (PubChem CID 66893674) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid
PubChem CID66893674
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H14N2O4/c1-10(11-6-8-12(9-7-11)16(21)22)19-15(20)13-4-2-3-5-14(13)18-17(19)23/h2-10H,1H3,(H,18,23)(H,21,22)
InChIKeyJZXHYQWXTIFIOL-UHFFFAOYSA-N
XLogP2.00
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 68743777
3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 56771852
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)-2-phenylacetate
CID 68753294
3-[(1R)-1-(4-chlorophenyl)ethyl]-1-methylquinazoline-2,4-dione;3-[(1R)-1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 159763499
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-2-phenylacetic acid
CID 51428003
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
N-(4-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4911728
3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1H-quinazoline-2,4-dione
CID 94032788
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 51427958
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-5-carboxylic acid
CID 43524092

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid?
The IUPAC name of 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid (CID 66893674) is 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid is CC(c1ccc(C(=O)O)cc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid?
The InChIKey is JZXHYQWXTIFIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10(11-6-8-12(9-7-11)16(21)22)19-15(20)13-4-2-3-5-14(13)18-17(19)23/h2-10H,1H3,(H,18,23)(H,21,22).
What are the key properties of 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid?
4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]benzoic acid is sourced from PubChem (CID 66893674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).