3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid

C18H16N2O5 — CID 56771852

IUPAC3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESCOc1ccc(C(C)n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C18H16N2O5/c1-10(11-3-6-13(25-2)7-4-11)20-16(21)14-8-5-12(17(22)23)9-15(14)19-18(20)24/h3-10H,1-2H3,(H,19,24)(H,22,23)
InChIKeySDFFNNVZVKUWFX-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.01
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid

3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid (PubChem CID 56771852) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid
PubChem CID56771852
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESCOc1ccc(C(C)n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C18H16N2O5/c1-10(11-3-6-13(25-2)7-4-11)20-16(21)14-8-5-12(17(22)23)9-15(14)19-18(20)24/h3-10H,1-2H3,(H,19,24)(H,22,23)
InChIKeySDFFNNVZVKUWFX-UHFFFAOYSA-N
XLogP2.01
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid (CID 56771852) is 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid is COc1ccc(C(C)n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The InChIKey is SDFFNNVZVKUWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10(11-3-6-13(25-2)7-4-11)20-16(21)14-8-5-12(17(22)23)9-15(14)19-18(20)24/h3-10H,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 56771852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).