tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C32H37NO4 — CID 121266750

IUPACtert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCC2CCCN2C(=O)OC(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C32H37NO4/c1-5-29(23-10-7-6-8-11-23)30(24-13-17-27(34)18-14-24)25-15-19-28(20-16-25)36-22-26-12-9-21-33(26)31(35)37-32(2,3)4/h6-8,10-11,13-20,26,34H,5,9,12,21-22H2,1-4H3
InChIKeyMPWDPYSFOXPAIN-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.54
Rot. Bonds7

About tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 121266750) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID121266750
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Nametert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCC2CCCN2C(=O)OC(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C32H37NO4/c1-5-29(23-10-7-6-8-11-23)30(24-13-17-27(34)18-14-24)25-15-19-28(20-16-25)36-22-26-12-9-21-33(26)31(35)37-32(2,3)4/h6-8,10-11,13-20,26,34H,5,9,12,21-22H2,1-4H3
InChIKeyMPWDPYSFOXPAIN-UHFFFAOYSA-N
XLogP7.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69047628
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 121266750) is tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate is CCC(=C(c1ccc(O)cc1)c1ccc(OCC2CCCN2C(=O)OC(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MPWDPYSFOXPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-5-29(23-10-7-6-8-11-23)30(24-13-17-27(34)18-14-24)25-15-19-28(20-16-25)36-22-26-12-9-21-33(26)31(35)37-32(2,3)4/h6-8,10-11,13-20,26,34H,5,9,12,21-22H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121266750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).