4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol

C39H39FN2O3 — CID 87868443

IUPAC4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1CO
InChIInChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,32-20-22-36(40)23-21-32)37-24-19-30(27-31(37)29-43)28-41-45-39(33-13-6-3-7-14-33,34-15-8-4-9-16-34)35-17-10-5-11-18-35/h3-11,13-24,27-28,43-44H,12,25-26,29H2,1-2H3/b41-28-
InChIKeyGEFFUPMLASDXTR-DUJXHPOHSA-N
MW602.75 g/mol
LogP7.24
Rot. Bonds13

About 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol

4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol (PubChem CID 87868443) has the molecular formula C39H39FN2O3 and a molecular weight of 602.75 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol
PubChem CID87868443
Molecular FormulaC39H39FN2O3
Molecular Weight602.75 g/mol
Exact Mass602.29
IUPAC Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1CO
InChIInChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,32-20-22-36(40)23-21-32)37-24-19-30(27-31(37)29-43)28-41-45-39(33-13-6-3-7-14-33,34-15-8-4-9-16-34)35-17-10-5-11-18-35/h3-11,13-24,27-28,43-44H,12,25-26,29H2,1-2H3/b41-28-
InChIKeyGEFFUPMLASDXTR-DUJXHPOHSA-N
XLogP7.24
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol?
The IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol (CID 87868443) is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol?
The canonical SMILES for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1CO.
What is the InChIKey of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol?
The InChIKey is GEFFUPMLASDXTR-DUJXHPOHSA-N. The full InChI is InChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,32-20-22-36(40)23-21-32)37-24-19-30(27-31(37)29-43)28-41-45-39(33-13-6-3-7-14-33,34-15-8-4-9-16-34)35-17-10-5-11-18-35/h3-11,13-24,27-28,43-44H,12,25-26,29H2,1-2H3/b41-28-.
What are the key properties of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol?
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol has a molecular weight of 602.75 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]butan-1-ol is sourced from PubChem (CID 87868443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).