tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate

C37H49NO7 — CID 23069535

IUPACtert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
SMILESCN(C)c1ccc(C(O)(c2ccc(OCCCC(=O)OC(C)(C)C)cc2)c2ccc(OCCCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H49NO7/c1-35(2,3)44-33(39)11-9-25-42-31-21-15-28(16-22-31)37(41,27-13-19-30(20-14-27)38(7)8)29-17-23-32(24-18-29)43-26-10-12-34(40)45-36(4,5)6/h13-24,41H,9-12,25-26H2,1-8H3
InChIKeyPSIIBHADRQPMSU-UHFFFAOYSA-N
MW619.80 g/mol
LogP7.04
Rot. Bonds14

About tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate

tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate (PubChem CID 23069535) has the molecular formula C37H49NO7 and a molecular weight of 619.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
PubChem CID23069535
Molecular FormulaC37H49NO7
Molecular Weight619.80 g/mol
Exact Mass619.35
IUPAC Nametert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
SMILESCN(C)c1ccc(C(O)(c2ccc(OCCCC(=O)OC(C)(C)C)cc2)c2ccc(OCCCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H49NO7/c1-35(2,3)44-33(39)11-9-25-42-31-21-15-28(16-22-31)37(41,27-13-19-30(20-14-27)38(7)8)29-17-23-32(24-18-29)43-26-10-12-34(40)45-36(4,5)6/h13-24,41H,9-12,25-26H2,1-8H3
InChIKeyPSIIBHADRQPMSU-UHFFFAOYSA-N
XLogP7.04
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
CID 25179992
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 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 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate (CID 23069535) is tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate is CN(C)c1ccc(C(O)(c2ccc(OCCCC(=O)OC(C)(C)C)cc2)c2ccc(OCCCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate?
The InChIKey is PSIIBHADRQPMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO7/c1-35(2,3)44-33(39)11-9-25-42-31-21-15-28(16-22-31)37(41,27-13-19-30(20-14-27)38(7)8)29-17-23-32(24-18-29)43-26-10-12-34(40)45-36(4,5)6/h13-24,41H,9-12,25-26H2,1-8H3.
What are the key properties of tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate?
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate has a molecular weight of 619.80 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate is sourced from PubChem (CID 23069535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).