1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene

C27H29BrO — CID 67642835

IUPAC1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene
SMILESBrCCCCCOc1ccc(C/C=C(\Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29BrO/c28-20-8-3-9-21-29-27-18-15-23(16-19-27)14-17-26(25-12-6-2-7-13-25)22-24-10-4-1-5-11-24/h1-2,4-7,10-13,15-19H,3,8-9,14,20-22H2/b26-17+
InChIKeyXTGLISLBPNFACD-YZSQISJMSA-N
MW449.43 g/mol
LogP7.50
Rot. Bonds11

About 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene

1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene (PubChem CID 67642835) has the molecular formula C27H29BrO and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene
PubChem CID67642835
Molecular FormulaC27H29BrO
Molecular Weight449.43 g/mol
Exact Mass448.14
IUPAC Name1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene
SMILESBrCCCCCOc1ccc(C/C=C(\Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29BrO/c28-20-8-3-9-21-29-27-18-15-23(16-19-27)14-17-26(25-12-6-2-7-13-25)22-24-10-4-1-5-11-24/h1-2,4-7,10-13,15-19H,3,8-9,14,20-22H2/b26-17+
InChIKeyXTGLISLBPNFACD-YZSQISJMSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 57.50
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'}

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Related Compounds

1-[(Z)-2,4-diphenylbut-2-enyl]-4-methoxybenzene
CID 101240761
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
[(Z)-5-bromo-1-phenylpent-2-en-2-yl]benzene
CID 19703232
2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid
CID 102252256
2-[4-(3-bromopropoxy)phenyl]acetaldehyde
CID 87720653
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
[4-(4-bromobutoxy)phenyl]-phenyliodanium
CID 150846349
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-(2-bromoethoxy)-4-(1,2,2-triphenylethenyl)benzene
CID 132516293
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-[(E)-3,4-diphenylbut-2-enyl]benzene?
The IUPAC name of 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene (CID 67642835) is 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene.
What is the SMILES notation for 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene?
The canonical SMILES for 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene is BrCCCCCOc1ccc(C/C=C(\Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene?
The InChIKey is XTGLISLBPNFACD-YZSQISJMSA-N. The full InChI is InChI=1S/C27H29BrO/c28-20-8-3-9-21-29-27-18-15-23(16-19-27)14-17-26(25-12-6-2-7-13-25)22-24-10-4-1-5-11-24/h1-2,4-7,10-13,15-19H,3,8-9,14,20-22H2/b26-17+.
What are the key properties of 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene?
1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene has a molecular weight of 449.43 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene is sourced from PubChem (CID 67642835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).