[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol

C29H33N2O3P — CID 101389166

IUPAC[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
SMILESCCCCP(=O)(OCC)C(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H33N2O3P/c1-3-5-21-35(33,34-4-2)28(32)27-22-31(23-30-27)29(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,22-23,28,32H,3-5,21H2,1-2H3
InChIKeyWWDNOLHKEYNMPB-UHFFFAOYSA-N
MW488.57 g/mol
LogP6.83
Rot. Bonds11

About [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol

[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol (PubChem CID 101389166) has the molecular formula C29H33N2O3P and a molecular weight of 488.57 g/mol. Its IUPAC name is [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
PubChem CID101389166
Molecular FormulaC29H33N2O3P
Molecular Weight488.57 g/mol
Exact Mass488.22
IUPAC Name[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
SMILESCCCCP(=O)(OCC)C(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H33N2O3P/c1-3-5-21-35(33,34-4-2)28(32)27-22-31(23-30-27)29(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,22-23,28,32H,3-5,21H2,1-2H3
InChIKeyWWDNOLHKEYNMPB-UHFFFAOYSA-N
XLogP6.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethoxyphosphorylmethyl)-1-tritylimidazole
CID 2763175
(4-ethoxy-2,6-diethylphenyl)-(1-tritylimidazol-4-yl)methanol
CID 58951941
ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 141215606
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 10951350
(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol
CID 146311360
4-(2-chloro-5-methoxyphenyl)-1-(1-tritylimidazol-4-yl)butan-1-ol
CID 22924003
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
2,2,2-trifluoro-N-[1-(1-tritylimidazol-4-yl)ethyl]acetamide
CID 142032314
tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929445
(6-methoxynaphthalen-2-yl)-(1-tritylimidazol-4-yl)methanol
CID 11092260
3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 54470132

Frequently Asked Questions

What is the IUPAC name of [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol?
The IUPAC name of [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol (CID 101389166) is [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol.
What is the SMILES notation for [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol?
The canonical SMILES for [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol is CCCCP(=O)(OCC)C(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol?
The InChIKey is WWDNOLHKEYNMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N2O3P/c1-3-5-21-35(33,34-4-2)28(32)27-22-31(23-30-27)29(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,22-23,28,32H,3-5,21H2,1-2H3.
What are the key properties of [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol?
[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol has a molecular weight of 488.57 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol is sourced from PubChem (CID 101389166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).