4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol

C24H22Br2O — CID 141293834

IUPAC4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(CCBr)c(Br)c1)c1ccccc1
InChIInChI=1S/C24H22Br2O/c1-2-22(17-6-4-3-5-7-17)24(19-10-12-21(27)13-11-19)20-9-8-18(14-15-25)23(26)16-20/h3-13,16,27H,2,14-15H2,1H3
InChIKeyWPNSKJKSZCDFOP-UHFFFAOYSA-N
MW486.25 g/mol
LogP7.46
Rot. Bonds6

About 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol

4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 141293834) has the molecular formula C24H22Br2O and a molecular weight of 486.25 g/mol. Its IUPAC name is 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID141293834
Molecular FormulaC24H22Br2O
Molecular Weight486.25 g/mol
Exact Mass484.00
IUPAC Name4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(CCBr)c(Br)c1)c1ccccc1
InChIInChI=1S/C24H22Br2O/c1-2-22(17-6-4-3-5-7-17)24(19-10-12-21(27)13-11-19)20-9-8-18(14-15-25)23(26)16-20/h3-13,16,27H,2,14-15H2,1H3
InChIKeyWPNSKJKSZCDFOP-UHFFFAOYSA-N
XLogP7.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.25
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenol
CID 10567272
4-[(Z)-2-phenyl-1-(4-propan-2-ylphenyl)but-1-enyl]phenol
CID 177122959
N-[4-[(E)-2-(4-hydroxyphenyl)-1-phenylbut-1-enyl]phenyl]-2-methylpropanamide
CID 127048581
1-[(E)-1,2-diphenylbut-1-enyl]-4-methylbenzene;ethane
CID 143267176
4-[1-(4-aminophenyl)-2-phenylbut-1-enyl]aniline
CID 72701917
4-[(Z)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenol;ethane
CID 143870397
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol (CID 141293834) is 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(CCBr)c(Br)c1)c1ccccc1.
What is the InChIKey of 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is WPNSKJKSZCDFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2O/c1-2-22(17-6-4-3-5-7-17)24(19-10-12-21(27)13-11-19)20-9-8-18(14-15-25)23(26)16-20/h3-13,16,27H,2,14-15H2,1H3.
What are the key properties of 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol?
4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 486.25 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-bromo-4-(2-bromoethyl)phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 141293834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).