4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol

C39H39FN2O3 — CID 87868442

IUPAC4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C=NO)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CO
InChIInChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,30-20-22-34(40)23-21-30)36-24-19-29(27-41-45)37(35(36)28-43)39(31-13-6-3-7-14-31,32-15-8-4-9-16-32)33-17-10-5-11-18-33/h3-11,13-24,27,43-45H,12,25-26,28H2,1-2H3
InChIKeyLWQRREAKWLQNCG-UHFFFAOYSA-N
MW602.75 g/mol
LogP7.09
Rot. Bonds12

About 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol

4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol (PubChem CID 87868442) has the molecular formula C39H39FN2O3 and a molecular weight of 602.75 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol
PubChem CID87868442
Molecular FormulaC39H39FN2O3
Molecular Weight602.75 g/mol
Exact Mass602.29
IUPAC Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C=NO)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CO
InChIInChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,30-20-22-34(40)23-21-30)36-24-19-29(27-41-45)37(35(36)28-43)39(31-13-6-3-7-14-31,32-15-8-4-9-16-32)33-17-10-5-11-18-33/h3-11,13-24,27,43-45H,12,25-26,28H2,1-2H3
InChIKeyLWQRREAKWLQNCG-UHFFFAOYSA-N
XLogP7.09
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol?
The IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol (CID 87868442) is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol?
The canonical SMILES for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C=NO)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CO.
What is the InChIKey of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol?
The InChIKey is LWQRREAKWLQNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,30-20-22-34(40)23-21-30)36-24-19-29(27-41-45)37(35(36)28-43)39(31-13-6-3-7-14-31,32-15-8-4-9-16-32)33-17-10-5-11-18-33/h3-11,13-24,27,43-45H,12,25-26,28H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol?
4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol has a molecular weight of 602.75 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]butan-1-ol is sourced from PubChem (CID 87868442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).