2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid

C19H18N4O5 — CID 541903

IUPAC2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid
SMILESC=CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CC=C)c1=O
InChIInChI=1S/C19H18N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h3-8H,1-2,9-11H2,(H,20,21)(H,24,25)
InChIKeyCZKQVHBXRSZWAF-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.39
Rot. Bonds8

About 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid

2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid (PubChem CID 541903) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid
PubChem CID541903
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid
SMILESC=CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CC=C)c1=O
InChIInChI=1S/C19H18N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h3-8H,1-2,9-11H2,(H,20,21)(H,24,25)
InChIKeyCZKQVHBXRSZWAF-UHFFFAOYSA-N
XLogP1.39
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid (CID 541903) is 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid is C=CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CC=C)c1=O.
What is the InChIKey of 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid?
The InChIKey is CZKQVHBXRSZWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h3-8H,1-2,9-11H2,(H,20,21)(H,24,25).
What are the key properties of 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid?
2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid has a molecular weight of 382.38 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid is sourced from PubChem (CID 541903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).