4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one

C27H26N2O2 — CID 59725813

IUPAC4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one
SMILESCc1c(C(=O)CCCO)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-21-26(25(31)18-11-19-30)28-20-29(21)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,20,30H,11,18-19H2,1H3
InChIKeyYGTDDUIQEPGPON-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.99
Rot. Bonds8

About 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one

4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one (PubChem CID 59725813) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one
PubChem CID59725813
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one
SMILESCc1c(C(=O)CCCO)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-21-26(25(31)18-11-19-30)28-20-29(21)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,20,30H,11,18-19H2,1H3
InChIKeyYGTDDUIQEPGPON-UHFFFAOYSA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one (CID 59725813) is 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one is Cc1c(C(=O)CCCO)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one?
The InChIKey is YGTDDUIQEPGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-21-26(25(31)18-11-19-30)28-20-29(21)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,20,30H,11,18-19H2,1H3.
What are the key properties of 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one?
4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one has a molecular weight of 410.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one is sourced from PubChem (CID 59725813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).