3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid

C17H14N2O4 — CID 53334943

IUPAC3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESCCc1ccc(-n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-2-10-3-6-12(7-4-10)19-15(20)13-8-5-11(16(21)22)9-14(13)18-17(19)23/h3-9H,2H2,1H3,(H,18,23)(H,21,22)
InChIKeyYEIBIGYLNITJQA-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.94
Rot. Bonds3

About 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid

3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid (PubChem CID 53334943) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
PubChem CID53334943
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESCCc1ccc(-n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-2-10-3-6-12(7-4-10)19-15(20)13-8-5-11(16(21)22)9-14(13)18-17(19)23/h3-9H,2H2,1H3,(H,18,23)(H,21,22)
InChIKeyYEIBIGYLNITJQA-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid (CID 53334943) is 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid is CCc1ccc(-n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The InChIKey is YEIBIGYLNITJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-2-10-3-6-12(7-4-10)19-15(20)13-8-5-11(16(21)22)9-14(13)18-17(19)23/h3-9H,2H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 53334943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).