1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene

C27H28I2O — CID 67653537

IUPAC1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
SMILESICCCCCOc1ccc(CCC(=Cc2ccc(I)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H28I2O/c28-19-5-2-6-20-30-27-17-12-22(13-18-27)9-14-25(24-7-3-1-4-8-24)21-23-10-15-26(29)16-11-23/h1,3-4,7-8,10-13,15-18,21H,2,5-6,9,14,19-20H2
InChIKeyINVBKFKVKGLCQZ-UHFFFAOYSA-N
MW622.33 g/mol
LogP8.45
Rot. Bonds11

About 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene

1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene (PubChem CID 67653537) has the molecular formula C27H28I2O and a molecular weight of 622.33 g/mol. Its IUPAC name is 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
PubChem CID67653537
Molecular FormulaC27H28I2O
Molecular Weight622.33 g/mol
Exact Mass622.02
IUPAC Name1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
SMILESICCCCCOc1ccc(CCC(=Cc2ccc(I)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H28I2O/c28-19-5-2-6-20-30-27-17-12-22(13-18-27)9-14-25(24-7-3-1-4-8-24)21-23-10-15-26(29)16-11-23/h1,3-4,7-8,10-13,15-18,21H,2,5-6,9,14,19-20H2
InChIKeyINVBKFKVKGLCQZ-UHFFFAOYSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.33
LogP ≤ 58.45
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloropentoxy)-4-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 67652269
1-[2-[4-[(Z)-4-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidin-2-one
CID 69124872
4-[4-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylbut-3-enyl]phenol
CID 69327181
1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 86750104
4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 57100920
4-[2-phenyl-4-[4-[5-(pyridin-2-ylmethylsulfonyl)pentoxy]phenyl]but-1-enyl]phenol
CID 69304952
1-iodo-4-(3-phenoxypropoxy)benzene
CID 60665273
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-(5-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene
CID 67653105
1-ethenyl-4-(4-iodobutoxy)benzene
CID 71412951
6-(4-iodophenoxy)hexan-1-ol
CID 58609394
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene?
The IUPAC name of 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene (CID 67653537) is 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene.
What is the SMILES notation for 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene?
The canonical SMILES for 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene is ICCCCCOc1ccc(CCC(=Cc2ccc(I)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene?
The InChIKey is INVBKFKVKGLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28I2O/c28-19-5-2-6-20-30-27-17-12-22(13-18-27)9-14-25(24-7-3-1-4-8-24)21-23-10-15-26(29)16-11-23/h1,3-4,7-8,10-13,15-18,21H,2,5-6,9,14,19-20H2.
What are the key properties of 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene?
1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene has a molecular weight of 622.33 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene is sourced from PubChem (CID 67653537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).