2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal

C29H26N2O2 — CID 54534419

IUPAC2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal
SMILESO=CC(CC1CC1)C(=O)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O2/c32-20-23(18-22-16-17-22)28(33)27-19-30-21-31(27)29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19-23H,16-18H2
InChIKeyYYTPYZQSXVXKGA-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.52
Rot. Bonds9

About 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal

2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal (PubChem CID 54534419) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal
PubChem CID54534419
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal
SMILESO=CC(CC1CC1)C(=O)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O2/c32-20-23(18-22-16-17-22)28(33)27-19-30-21-31(27)29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19-23H,16-18H2
InChIKeyYYTPYZQSXVXKGA-UHFFFAOYSA-N
XLogP5.52
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-tritylimidazol-4-yl)methanone
CID 174611093
5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one
CID 54011667
butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate
CID 54253650
2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
CID 130300341
(Z)-2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
CID 130300340
CID 59549293
CID 59549293
1-(3-tritylimidazol-4-yl)prop-2-en-1-ol
CID 166068296
tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920646
6-(3-tritylimidazol-4-yl)hexanoic acid
CID 164717420
2-(3-tritylimidazol-4-yl)propan-1-amine
CID 169163524
1-(1-tritylpiperidin-4-yl)propan-2-one
CID 20685215
2-methyl-2-(3-tritylimidazol-4-yl)propanenitrile
CID 54284261

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal?
The IUPAC name of 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal (CID 54534419) is 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal.
What is the SMILES notation for 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal?
The canonical SMILES for 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal is O=CC(CC1CC1)C(=O)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal?
The InChIKey is YYTPYZQSXVXKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c32-20-23(18-22-16-17-22)28(33)27-19-30-21-31(27)29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19-23H,16-18H2.
What are the key properties of 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal?
2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal has a molecular weight of 434.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal is sourced from PubChem (CID 54534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).