4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal

C27H26N2O2 — CID 25051407

IUPAC4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal
SMILESCc1c(C(O)CCC=O)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/h2-10,12-17,19-20,25,31H,11,18H2,1H3
InChIKeyBJMOSKIILGITAJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.04
Rot. Bonds8

About 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal

4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal (PubChem CID 25051407) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal.

Molecular Properties

Compound Name4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal
PubChem CID25051407
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal
SMILESCc1c(C(O)CCC=O)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/h2-10,12-17,19-20,25,31H,11,18H2,1H3
InChIKeyBJMOSKIILGITAJ-UHFFFAOYSA-N
XLogP5.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-tritylimidazole-4-carbaldehyde
CID 19860553
4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one
CID 59725813
N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine
CID 19828085
7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 15051923
(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 10392836
4-hydroxy-4-pyridin-2-ylbutanal
CID 54060730
N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine
CID 10029785
4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one
CID 143636847
2-(1-tritylimidazol-4-yl)acetaldehyde
CID 22254261
(Z)-5-(1-tritylimidazol-4-yl)pent-4-enal
CID 59032667
7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one
CID 10075227
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal?
The IUPAC name of 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal (CID 25051407) is 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal.
What is the SMILES notation for 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal?
The canonical SMILES for 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal is Cc1c(C(O)CCC=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal?
The InChIKey is BJMOSKIILGITAJ-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/h2-10,12-17,19-20,25,31H,11,18H2,1H3.
What are the key properties of 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal?
4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal has a molecular weight of 410.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal is sourced from PubChem (CID 25051407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).