3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene

C18H21IO — CID 114773834

IUPAC3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene
SMILESCC(CI)(OCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21IO/c1-18(15-19,17-12-6-3-7-13-17)20-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14-15H2,1H3
InChIKeySHYQIXVCZMGTGY-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.99
Rot. Bonds7

About 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene

3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene (PubChem CID 114773834) has the molecular formula C18H21IO and a molecular weight of 380.27 g/mol. Its IUPAC name is 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene.

Molecular Properties

Compound Name3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene
PubChem CID114773834
Molecular FormulaC18H21IO
Molecular Weight380.27 g/mol
Exact Mass380.06
IUPAC Name3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene
SMILESCC(CI)(OCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21IO/c1-18(15-19,17-12-6-3-7-13-17)20-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14-15H2,1H3
InChIKeySHYQIXVCZMGTGY-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.99
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'}

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Related Compounds

[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene
CID 114775088
4-[(2-methylpropan-2-yl)oxy]butylbenzene
CID 14937175
2-methyl-2-(3-phenylpropoxy)propan-1-amine
CID 62354830
2-methyl-2-(4-phenylbutoxy)propan-1-amine
CID 114332862
N-ethyl-2-methyl-2-(3-phenylpropoxy)propan-1-amine
CID 55063095
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
2-hexoxy-2-phenylpropan-1-ol
CID 10105542
12-(trifluoromethoxy)dodecylbenzene
CID 59366570
diethyl(3-phenylpropoxy)phosphane
CID 141159247
3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane
CID 114773786
benzylethoxysilane
CID 66773279
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene?
The IUPAC name of 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene (CID 114773834) is 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene.
What is the SMILES notation for 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene?
The canonical SMILES for 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene is CC(CI)(OCCCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene?
The InChIKey is SHYQIXVCZMGTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO/c1-18(15-19,17-12-6-3-7-13-17)20-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14-15H2,1H3.
What are the key properties of 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene?
3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene has a molecular weight of 380.27 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodo-2-phenylpropan-2-yl)oxypropylbenzene is sourced from PubChem (CID 114773834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).