3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol

C30H32I2O3 — CID 159419091

IUPAC3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol
SMILESIc1cccc(OCCCc2ccccc2)c1.OCCCc1ccccc1.Oc1cccc(I)c1
InChIInChI=1S/C15H15IO.C9H12O.C6H5IO/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13;10-8-4-7-9-5-2-1-3-6-9;7-5-2-1-3-6(8)4-5/h1-4,6-7,9-10,12H,5,8,11H2;1-3,5-6,10H,4,7-8H2;1-4,8H
InChIKeyLPNPPQHLMLXDRZ-UHFFFAOYSA-N
MW694.39 g/mol
LogP7.91
Rot. Bonds8

About 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol

3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol (PubChem CID 159419091) has the molecular formula C30H32I2O3 and a molecular weight of 694.39 g/mol. Its IUPAC name is 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol
PubChem CID159419091
Molecular FormulaC30H32I2O3
Molecular Weight694.39 g/mol
Exact Mass694.04
IUPAC Name3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol
SMILESIc1cccc(OCCCc2ccccc2)c1.OCCCc1ccccc1.Oc1cccc(I)c1
InChIInChI=1S/C15H15IO.C9H12O.C6H5IO/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13;10-8-4-7-9-5-2-1-3-6-9;7-5-2-1-3-6(8)4-5/h1-4,6-7,9-10,12H,5,8,11H2;1-3,5-6,10H,4,7-8H2;1-4,8H
InChIKeyLPNPPQHLMLXDRZ-UHFFFAOYSA-N
XLogP7.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.39
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-phenylhexoxy)phenol
CID 54079626
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
benzyl N-[2-(3-iodophenoxy)ethyl]carbamate
CID 156619995
3-(4-hydroxybutyl)phenol
CID 19991537
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
2-(3-phenylpropoxy)naphthalene
CID 13432986
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
[2,4-bis(3-phenylpropoxy)phenyl]methanol
CID 54794890
dimethyl-[3-(3-phenylpropoxy)phenyl]borane;methane
CID 159529866
3-(3-iodophenoxy)propanenitrile
CID 43087164

Frequently Asked Questions

What is the IUPAC name of 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol?
The IUPAC name of 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol (CID 159419091) is 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol.
What is the SMILES notation for 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol?
The canonical SMILES for 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol is Ic1cccc(OCCCc2ccccc2)c1.OCCCc1ccccc1.Oc1cccc(I)c1.
What is the InChIKey of 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol?
The InChIKey is LPNPPQHLMLXDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO.C9H12O.C6H5IO/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13;10-8-4-7-9-5-2-1-3-6-9;7-5-2-1-3-6(8)4-5/h1-4,6-7,9-10,12H,5,8,11H2;1-3,5-6,10H,4,7-8H2;1-4,8H.
What are the key properties of 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol?
3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol has a molecular weight of 694.39 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol is sourced from PubChem (CID 159419091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).