3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol

C26H29NO2 — CID 101392610

IUPAC3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
SMILESC=C[C@@H](c1ccccc1)[C@H](c1ccc(OCCN(C)C)cc1)c1cccc(O)c1
InChIInChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h4-16,19,25-26,28H,1,17-18H2,2-3H3/t25-,26+/m0/s1
InChIKeyWXFZYOSJLANHQQ-IZZNHLLZSA-N
MW387.52 g/mol
LogP5.43
Rot. Bonds9

About 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol

3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol (PubChem CID 101392610) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol.

Molecular Properties

Compound Name3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
PubChem CID101392610
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
SMILESC=C[C@@H](c1ccccc1)[C@H](c1ccc(OCCN(C)C)cc1)c1cccc(O)c1
InChIInChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h4-16,19,25-26,28H,1,17-18H2,2-3H3/t25-,26+/m0/s1
InChIKeyWXFZYOSJLANHQQ-IZZNHLLZSA-N
XLogP5.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
CID 11531171
3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbutyl]phenol
CID 123134411
2-[4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenoxy]-N,N-diethylethanamine
CID 24967269
3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylbut-2-enyl]phenol
CID 67671283
N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine
CID 24967267
2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
CID 70013344
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-2-en-1-ol
CID 123847593
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
2-[4-(1,3-diphenylpentan-2-yl)phenoxy]-N,N-dimethylethanamine
CID 143961238
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol
CID 101045475

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol?
The IUPAC name of 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol (CID 101392610) is 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol.
What is the SMILES notation for 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol?
The canonical SMILES for 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol is C=C[C@@H](c1ccccc1)[C@H](c1ccc(OCCN(C)C)cc1)c1cccc(O)c1.
What is the InChIKey of 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol?
The InChIKey is WXFZYOSJLANHQQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h4-16,19,25-26,28H,1,17-18H2,2-3H3/t25-,26+/m0/s1.
What are the key properties of 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol?
3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol has a molecular weight of 387.52 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol is sourced from PubChem (CID 101392610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).