1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene

C27H29BrO — CID 67653107

IUPAC1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
SMILESCCC(=C(c1ccccc1)c1ccc(OCCCCCBr)cc1)c1ccccc1
InChIInChI=1S/C27H29BrO/c1-2-26(22-12-6-3-7-13-22)27(23-14-8-4-9-15-23)24-16-18-25(19-17-24)29-21-11-5-10-20-28/h3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3
InChIKeyINUOBQDZBNYDSI-UHFFFAOYSA-N
MW449.43 g/mol
LogP8.00
Rot. Bonds10

About 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene

1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene (PubChem CID 67653107) has the molecular formula C27H29BrO and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
PubChem CID67653107
Molecular FormulaC27H29BrO
Molecular Weight449.43 g/mol
Exact Mass448.14
IUPAC Name1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
SMILESCCC(=C(c1ccccc1)c1ccc(OCCCCCBr)cc1)c1ccccc1
InChIInChI=1S/C27H29BrO/c1-2-26(22-12-6-3-7-13-22)27(23-14-8-4-9-15-23)24-16-18-25(19-17-24)29-21-11-5-10-20-28/h3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3
InChIKeyINUOBQDZBNYDSI-UHFFFAOYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 67653312
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene?
The IUPAC name of 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene (CID 67653107) is 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene.
What is the SMILES notation for 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene?
The canonical SMILES for 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene is CCC(=C(c1ccccc1)c1ccc(OCCCCCBr)cc1)c1ccccc1.
What is the InChIKey of 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene?
The InChIKey is INUOBQDZBNYDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrO/c1-2-26(22-12-6-3-7-13-22)27(23-14-8-4-9-15-23)24-16-18-25(19-17-24)29-21-11-5-10-20-28/h3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3.
What are the key properties of 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene?
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene has a molecular weight of 449.43 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene is sourced from PubChem (CID 67653107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).