2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one

C31H26N8O5 — CID 174680199

IUPAC2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one
SMILESO=C(C(Cc1ccc(-c2nn[nH]n2)cc1)c1ccc(O)cc1O)C(Cc1ccc(-c2nn[nH]n2)cc1)c1ccc(O)cc1O
InChIInChI=1S/C31H26N8O5/c40-21-9-11-23(27(42)15-21)25(13-17-1-5-19(6-2-17)30-32-36-37-33-30)29(44)26(24-12-10-22(41)16-28(24)43)14-18-3-7-20(8-4-18)31-34-38-39-35-31/h1-12,15-16,25-26,40-43H,13-14H2,(H,32,33,36,37)(H,34,35,38,39)
InChIKeyUHLHLCSNTIOOSF-UHFFFAOYSA-N
MW590.60 g/mol
LogP3.79
Rot. Bonds10

About 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one

2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one (PubChem CID 174680199) has the molecular formula C31H26N8O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one
PubChem CID174680199
Molecular FormulaC31H26N8O5
Molecular Weight590.60 g/mol
Exact Mass590.20
IUPAC Name2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one
SMILESO=C(C(Cc1ccc(-c2nn[nH]n2)cc1)c1ccc(O)cc1O)C(Cc1ccc(-c2nn[nH]n2)cc1)c1ccc(O)cc1O
InChIInChI=1S/C31H26N8O5/c40-21-9-11-23(27(42)15-21)25(13-17-1-5-19(6-2-17)30-32-36-37-33-30)29(44)26(24-12-10-22(41)16-28(24)43)14-18-3-7-20(8-4-18)31-34-38-39-35-31/h1-12,15-16,25-26,40-43H,13-14H2,(H,32,33,36,37)(H,34,35,38,39)
InChIKeyUHLHLCSNTIOOSF-UHFFFAOYSA-N
XLogP3.79
TPSA206.91 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one (CID 174680199) is 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one is O=C(C(Cc1ccc(-c2nn[nH]n2)cc1)c1ccc(O)cc1O)C(Cc1ccc(-c2nn[nH]n2)cc1)c1ccc(O)cc1O.
What is the InChIKey of 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one?
The InChIKey is UHLHLCSNTIOOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O5/c40-21-9-11-23(27(42)15-21)25(13-17-1-5-19(6-2-17)30-32-36-37-33-30)29(44)26(24-12-10-22(41)16-28(24)43)14-18-3-7-20(8-4-18)31-34-38-39-35-31/h1-12,15-16,25-26,40-43H,13-14H2,(H,32,33,36,37)(H,34,35,38,39).
What are the key properties of 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one?
2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one has a molecular weight of 590.60 g/mol, XLogP of 3.79, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,4-dihydroxyphenyl)-1,5-bis[4-(2H-tetrazol-5-yl)phenyl]pentan-3-one is sourced from PubChem (CID 174680199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).