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

C20H15FN4O4 — CID 157313763

IUPAC4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H15FN4O4/c1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18/h3-9H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyKOTKLRSAQKCUNN-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.22
Rot. Bonds5

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

4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid (PubChem CID 157313763) has the molecular formula C20H15FN4O4 and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
PubChem CID157313763
Molecular FormulaC20H15FN4O4
Molecular Weight394.36 g/mol
Exact Mass394.11
IUPAC Name4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H15FN4O4/c1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18/h3-9H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyKOTKLRSAQKCUNN-UHFFFAOYSA-N
XLogP3.22
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid (CID 157313763) is 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid is CCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid?
The InChIKey is KOTKLRSAQKCUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4/c1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18/h3-9H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid?
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid has a molecular weight of 394.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 157313763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).