2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one

C19H14F2N4O3 — CID 157313762

IUPAC2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one
SMILESCCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C19H14F2N4O3/c1-2-28-14-7-9(10-5-12(20)16(26)13(21)6-10)3-4-11(14)17-24-18-15(19(27)25-17)22-8-23-18/h3-8,26H,2H2,1H3,(H2,22,23,24,25,27)
InChIKeyDKXLWYMHLJBCGC-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one

2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one (PubChem CID 157313762) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one
PubChem CID157313762
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one
SMILESCCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C19H14F2N4O3/c1-2-28-14-7-9(10-5-12(20)16(26)13(21)6-10)3-4-11(14)17-24-18-15(19(27)25-17)22-8-23-18/h3-8,26H,2H2,1H3,(H2,22,23,24,25,27)
InChIKeyDKXLWYMHLJBCGC-UHFFFAOYSA-N
XLogP3.36
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Propoxyphenyl)-6-purinone
CID 135529458
2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
CID 135757341
2-{4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl}-1,9-dihydro-6H-purin-6-one
CID 135874482
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
CID 44532653
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride
CID 44532658
2-(2-propoxyphenyl)-9-propyl-1H-purin-6(9H)-one
CID 136078534
8-{4-[3-(4-Fluoro-phenyl)-prop-2-ynyloxy]-phenyl}-1-propyl-1,7-dihydro-purin-6-one
CID 46913076
2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one
CID 67135217
8-[4-[(4-fluorophenyl)methoxy]phenyl]-1-propyl-7H-purin-6-one
CID 70851673
1-[(2-Ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 71105009
1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one
CID 87839378
7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one
CID 135401116

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one (CID 157313762) is 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one is CCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one?
The InChIKey is DKXLWYMHLJBCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c1-2-28-14-7-9(10-5-12(20)16(26)13(21)6-10)3-4-11(14)17-24-18-15(19(27)25-17)22-8-23-18/h3-8,26H,2H2,1H3,(H2,22,23,24,25,27).
What are the key properties of 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one?
2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one has a molecular weight of 384.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 157313762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).