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

C27H29BrO — CID 67653105

IUPAC1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene
SMILESBrCCCCCOc1ccccc1CC/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29BrO/c28-20-10-3-11-21-29-27-17-9-8-16-25(27)18-19-26(24-14-6-2-7-15-24)22-23-12-4-1-5-13-23/h1-2,4-9,12-17,22H,3,10-11,18-21H2/b26-22-
InChIKeyLTYPBGLLRRCOPN-ROMGYVFFSA-N
MW449.43 g/mol
LogP7.80
Rot. Bonds11

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

1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene (PubChem CID 67653105) has the molecular formula C27H29BrO and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene
PubChem CID67653105
Molecular FormulaC27H29BrO
Molecular Weight449.43 g/mol
Exact Mass448.14
IUPAC Name1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene
SMILESBrCCCCCOc1ccccc1CC/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29BrO/c28-20-10-3-11-21-29-27-17-9-8-16-25(27)18-19-26(24-14-6-2-7-15-24)22-23-12-4-1-5-13-23/h1-2,4-9,12-17,22H,3,10-11,18-21H2/b26-22-
InChIKeyLTYPBGLLRRCOPN-ROMGYVFFSA-N
XLogP7.80
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 ≤ 57.80
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'}

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Related Compounds

1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 86750104
2-(5-bromopentoxy)phenol
CID 13197601
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
2-(12-bromododecoxy)phenolate
CID 100985247
[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 67653537
1-(5-chloropentoxy)-4-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 67652269
1-butyl-2-nonoxybenzene
CID 118255282
1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene
CID 101013816

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene?
The IUPAC name of 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene (CID 67653105) is 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene.
What is the SMILES notation for 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene?
The canonical SMILES for 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene is BrCCCCCOc1ccccc1CC/C(=C/c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene?
The InChIKey is LTYPBGLLRRCOPN-ROMGYVFFSA-N. The full InChI is InChI=1S/C27H29BrO/c28-20-10-3-11-21-29-27-17-9-8-16-25(27)18-19-26(24-14-6-2-7-15-24)22-23-12-4-1-5-13-23/h1-2,4-9,12-17,22H,3,10-11,18-21H2/b26-22-.
What are the key properties of 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene?
1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene has a molecular weight of 449.43 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene is sourced from PubChem (CID 67653105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).