1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene

C17H17BrO — CID 11255568

IUPAC1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(Br)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H17BrO/c1-3-4-17(13-5-9-15(18)10-6-13)14-7-11-16(19-2)12-8-14/h3,5-12,17H,1,4H2,2H3
InChIKeyDTNBLGFECRVRQT-UHFFFAOYSA-N
MW317.23 g/mol
LogP5.17
Rot. Bonds5

About 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene

1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene (PubChem CID 11255568) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
PubChem CID11255568
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(Br)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H17BrO/c1-3-4-17(13-5-9-15(18)10-6-13)14-7-11-16(19-2)12-8-14/h3,5-12,17H,1,4H2,2H3
InChIKeyDTNBLGFECRVRQT-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.23
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)but-3-enyl]phenol
CID 132573747
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
ethane;1-hex-5-en-3-yl-4-methoxybenzene
CID 142172169
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331
4,4-bis(4-methoxyphenyl)but-1-en-1-ol
CID 174788315
1-bromo-4-methoxybenzene;chromium;formaldehyde
CID 173400891
1-[1-(4-methoxyphenyl)but-3-enyl]-2-phenylhydrazine
CID 11471172
5-methoxy-2-(1-phenylbut-3-enyl)phenol
CID 53381202

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene?
The IUPAC name of 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene (CID 11255568) is 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene?
The canonical SMILES for 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene is C=CCC(c1ccc(Br)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene?
The InChIKey is DTNBLGFECRVRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c1-3-4-17(13-5-9-15(18)10-6-13)14-7-11-16(19-2)12-8-14/h3,5-12,17H,1,4H2,2H3.
What are the key properties of 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene?
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene has a molecular weight of 317.23 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene is sourced from PubChem (CID 11255568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).