tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate

C29H35NO4 — CID 25179992

IUPACtert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
SMILESCN(C)c1ccc(C(O)(c2ccccc2)c2ccc(OCCCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H35NO4/c1-28(2,3)34-27(31)12-9-21-33-26-19-15-24(16-20-26)29(32,22-10-7-6-8-11-22)23-13-17-25(18-14-23)30(4)5/h6-8,10-11,13-20,32H,9,12,21H2,1-5H3
InChIKeyQDWDOTVZUGDQKL-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.54
Rot. Bonds9

About tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate

tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate (PubChem CID 25179992) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
PubChem CID25179992
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Nametert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
SMILESCN(C)c1ccc(C(O)(c2ccccc2)c2ccc(OCCCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H35NO4/c1-28(2,3)34-27(31)12-9-21-33-26-19-15-24(16-20-26)29(32,22-10-7-6-8-11-22)23-13-17-25(18-14-23)30(4)5/h6-8,10-11,13-20,32H,9,12,21H2,1-5H3
InChIKeyQDWDOTVZUGDQKL-UHFFFAOYSA-N
XLogP5.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
CID 23069535
acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid
CID 143202973
tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate
CID 25180183
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
CID 170714957
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140
[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18381187
tert-butyl 6-amino-5-methyl-5-phenylhexanoate
CID 153407915
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanol
CID 15868831
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-diphenylmethanol
CID 11036914
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate (CID 25179992) is tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate is CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(OCCCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate?
The InChIKey is QDWDOTVZUGDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-28(2,3)34-27(31)12-9-21-33-26-19-15-24(16-20-26)29(32,22-10-7-6-8-11-22)23-13-17-25(18-14-23)30(4)5/h6-8,10-11,13-20,32H,9,12,21H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate?
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate has a molecular weight of 461.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate is sourced from PubChem (CID 25179992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).