4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol

C27H31NO2 — CID 3035644

IUPAC4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1C)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-5-25(21-9-7-6-8-10-21)27(26-16-13-23(29)19-20(26)2)22-11-14-24(15-12-22)30-18-17-28(3)4/h6-16,19,29H,5,17-18H2,1-4H3/b27-25+
InChIKeyNZWWUPVYFHRGOL-IMVLJIQESA-N
MW401.55 g/mol
LogP6.01
Rot. Bonds8

About 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol

4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol (PubChem CID 3035644) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol.

Molecular Properties

Compound Name4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
PubChem CID3035644
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1C)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-5-25(21-9-7-6-8-10-21)27(26-16-13-23(29)19-20(26)2)22-11-14-24(15-12-22)30-18-17-28(3)4/h6-16,19,29H,5,17-18H2,1-4H3/b27-25+
InChIKeyNZWWUPVYFHRGOL-IMVLJIQESA-N
XLogP6.01
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
(Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide
CID 68987216
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylphenyl)but-1-enyl]phenol
CID 70452979
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
CID 123937819
CID 123937819
4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 71617027
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol?
The IUPAC name of 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol (CID 3035644) is 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol.
What is the SMILES notation for 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol?
The canonical SMILES for 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1C)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol?
The InChIKey is NZWWUPVYFHRGOL-IMVLJIQESA-N. The full InChI is InChI=1S/C27H31NO2/c1-5-25(21-9-7-6-8-10-21)27(26-16-13-23(29)19-20(26)2)22-11-14-24(15-12-22)30-18-17-28(3)4/h6-16,19,29H,5,17-18H2,1-4H3/b27-25+.
What are the key properties of 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol?
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol has a molecular weight of 401.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol is sourced from PubChem (CID 3035644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).