2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid

C22H18N4O7 — CID 157470705

IUPAC2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H18N4O7/c1-2-32-15-7-11(12-4-6-14(22(30)31)16(8-12)33-9-17(27)28)3-5-13(15)19-25-20-18(21(29)26-19)23-10-24-20/h3-8,10H,2,9H2,1H3,(H,27,28)(H,30,31)(H2,23,24,25,26,29)
InChIKeyMLZDOQVEQOIUJW-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.54
Rot. Bonds8

About 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid

2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid (PubChem CID 157470705) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
PubChem CID157470705
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H18N4O7/c1-2-32-15-7-11(12-4-6-14(22(30)31)16(8-12)33-9-17(27)28)3-5-13(15)19-25-20-18(21(29)26-19)23-10-24-20/h3-8,10H,2,9H2,1H3,(H,27,28)(H,30,31)(H2,23,24,25,26,29)
InChIKeyMLZDOQVEQOIUJW-UHFFFAOYSA-N
XLogP2.54
TPSA167.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The IUPAC name of 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid (CID 157470705) is 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The canonical SMILES for 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid is CCOc1cc(-c2ccc(C(=O)O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The InChIKey is MLZDOQVEQOIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-2-32-15-7-11(12-4-6-14(22(30)31)16(8-12)33-9-17(27)28)3-5-13(15)19-25-20-18(21(29)26-19)23-10-24-20/h3-8,10H,2,9H2,1H3,(H,27,28)(H,30,31)(H2,23,24,25,26,29).
What are the key properties of 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid has a molecular weight of 450.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 157470705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).