2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide

C25H27N5O5 — CID 541759

IUPAC2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H27N5O5/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)35-15-20(32)26-17-7-9-18(31)10-8-17/h5-12,31H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyAOXCQJMAPNFAQR-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.10
Rot. Bonds9

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 541759) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide
PubChem CID541759
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H27N5O5/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)35-15-20(32)26-17-7-9-18(31)10-8-17/h5-12,31H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyAOXCQJMAPNFAQR-UHFFFAOYSA-N
XLogP3.10
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide (CID 541759) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is AOXCQJMAPNFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)35-15-20(32)26-17-7-9-18(31)10-8-17/h5-12,31H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28).
What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide?
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 477.52 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).