1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene

C30H34ClIO — CID 86750104

IUPAC1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
SMILESClCCCCCCCCOc1ccccc1CCC(=Cc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C30H34ClIO/c31-22-10-3-1-2-4-11-23-33-30-15-9-8-14-27(30)18-19-28(26-12-6-5-7-13-26)24-25-16-20-29(32)21-17-25/h5-9,12-17,20-21,24H,1-4,10-11,18-19,22-23H2
InChIKeyVAXXRIBKEILKJN-UHFFFAOYSA-N
MW572.96 g/mol
LogP9.42
Rot. Bonds14

About 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene

1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene (PubChem CID 86750104) has the molecular formula C30H34ClIO and a molecular weight of 572.96 g/mol. Its IUPAC name is 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene.

Molecular Properties

Compound Name1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
PubChem CID86750104
Molecular FormulaC30H34ClIO
Molecular Weight572.96 g/mol
Exact Mass572.13
IUPAC Name1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
SMILESClCCCCCCCCOc1ccccc1CCC(=Cc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C30H34ClIO/c31-22-10-3-1-2-4-11-23-33-30-15-9-8-14-27(30)18-19-28(26-12-6-5-7-13-26)24-25-16-20-29(32)21-17-25/h5-9,12-17,20-21,24H,1-4,10-11,18-19,22-23H2
InChIKeyVAXXRIBKEILKJN-UHFFFAOYSA-N
XLogP9.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 59.42
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-bromopentoxy)-2-[(Z)-3,4-diphenylbut-3-enyl]benzene
CID 67653105
1-(5-chloropentoxy)-4-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene
CID 67652269
1-iodo-4-[4-[4-(5-iodopentoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 67653537
3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
CID 18520271
1-octadecoxy-2-tridecylbenzene
CID 139667656
5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol
CID 147977674
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
1-(4-chlorobutoxy)-2-prop-1-enylbenzene
CID 76919134
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171

Frequently Asked Questions

What is the IUPAC name of 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene?
The IUPAC name of 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene (CID 86750104) is 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene.
What is the SMILES notation for 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene?
The canonical SMILES for 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene is ClCCCCCCCCOc1ccccc1CCC(=Cc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene?
The InChIKey is VAXXRIBKEILKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClIO/c31-22-10-3-1-2-4-11-23-33-30-15-9-8-14-27(30)18-19-28(26-12-6-5-7-13-26)24-25-16-20-29(32)21-17-25/h5-9,12-17,20-21,24H,1-4,10-11,18-19,22-23H2.
What are the key properties of 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene?
1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene has a molecular weight of 572.96 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chlorooctoxy)-2-[4-(4-iodophenyl)-3-phenylbut-3-enyl]benzene is sourced from PubChem (CID 86750104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).