bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride

C52H59ClN2O4 — CID 174812460

IUPACbis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
SMILESCCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.Cl
InChIInChI=1S/2C26H29NO2.ClH/c2*1-4-25(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;/h2*5-16,19,28H,4,17-18H2,1-3H3;1H
InChIKeyBVFZUZDBGPTRKS-UHFFFAOYSA-N
MW811.51 g/mol
LogP11.83
Rot. Bonds16

About bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride

bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride (PubChem CID 174812460) has the molecular formula C52H59ClN2O4 and a molecular weight of 811.51 g/mol. Its IUPAC name is bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride.

Molecular Properties

Compound Namebis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
PubChem CID174812460
Molecular FormulaC52H59ClN2O4
Molecular Weight811.51 g/mol
Exact Mass810.42
IUPAC Namebis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
SMILESCCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.Cl
InChIInChI=1S/2C26H29NO2.ClH/c2*1-4-25(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;/h2*5-16,19,28H,4,17-18H2,1-3H3;1H
InChIKeyBVFZUZDBGPTRKS-UHFFFAOYSA-N
XLogP11.83
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.51
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
CID 3035644
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
CID 123937819
CID 123937819
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
(E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide
CID 68732761
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylphenyl)but-1-enyl]phenol
CID 70452979

Frequently Asked Questions

What is the IUPAC name of bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride?
The IUPAC name of bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride (CID 174812460) is bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride.
What is the SMILES notation for bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride?
The canonical SMILES for bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride is CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.Cl.
What is the InChIKey of bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride?
The InChIKey is BVFZUZDBGPTRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29NO2.ClH/c2*1-4-25(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;/h2*5-16,19,28H,4,17-18H2,1-3H3;1H.
What are the key properties of bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride?
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride has a molecular weight of 811.51 g/mol, XLogP of 11.83, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride is sourced from PubChem (CID 174812460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).