3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid

C23H20N4O5 — CID 157259460

IUPAC3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c1
InChIInChI=1S/C23H20N4O5/c28-17-8-6-13(23(30)31)9-16(17)12-5-7-15(18(10-12)32-14-3-1-2-4-14)20-26-21-19(22(29)27-20)24-11-25-21/h5-11,14,28H,1-4H2,(H,30,31)(H2,24,25,26,27,29)
InChIKeyAITUOFKKLTVWSI-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.71
Rot. Bonds5

About 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid

3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid (PubChem CID 157259460) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid
PubChem CID157259460
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c1
InChIInChI=1S/C23H20N4O5/c28-17-8-6-13(23(30)31)9-16(17)12-5-7-15(18(10-12)32-14-3-1-2-4-14)20-26-21-19(22(29)27-20)24-11-25-21/h5-11,14,28H,1-4H2,(H,30,31)(H2,24,25,26,27,29)
InChIKeyAITUOFKKLTVWSI-UHFFFAOYSA-N
XLogP3.71
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid (CID 157259460) is 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c1.
What is the InChIKey of 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid?
The InChIKey is AITUOFKKLTVWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c28-17-8-6-13(23(30)31)9-16(17)12-5-7-15(18(10-12)32-14-3-1-2-4-14)20-26-21-19(22(29)27-20)24-11-25-21/h5-11,14,28H,1-4H2,(H,30,31)(H2,24,25,26,27,29).
What are the key properties of 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid?
3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid has a molecular weight of 432.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 157259460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).