2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one

C31H26N4O2 — CID 67934245

IUPAC2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one
SMILESCC=CC(O)C(=O)c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C31H26N4O2/c1-2-13-28(36)29(37)23-14-12-15-24(22-23)30-32-34-35(33-30)31(25-16-6-3-7-17-25,26-18-8-4-9-19-26)27-20-10-5-11-21-27/h2-22,28,36H,1H3
InChIKeyRCGRGJKJJUZGKT-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.30
Rot. Bonds8

About 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one

2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one (PubChem CID 67934245) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one
PubChem CID67934245
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Name2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one
SMILESCC=CC(O)C(=O)c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C31H26N4O2/c1-2-13-28(36)29(37)23-14-12-15-24(22-23)30-32-34-35(33-30)31(25-16-6-3-7-17-25,26-18-8-4-9-19-26)27-20-10-5-11-21-27/h2-22,28,36H,1H3
InChIKeyRCGRGJKJJUZGKT-UHFFFAOYSA-N
XLogP5.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one?
The IUPAC name of 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one (CID 67934245) is 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one.
What is the SMILES notation for 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one?
The canonical SMILES for 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one is CC=CC(O)C(=O)c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one?
The InChIKey is RCGRGJKJJUZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-2-13-28(36)29(37)23-14-12-15-24(22-23)30-32-34-35(33-30)31(25-16-6-3-7-17-25,26-18-8-4-9-19-26)27-20-10-5-11-21-27/h2-22,28,36H,1H3.
What are the key properties of 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one?
2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one has a molecular weight of 486.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one is sourced from PubChem (CID 67934245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).