1-iodo-3-octan-2-yloxy-2-phenylbenzene

C20H25IO — CID 68871208

IUPAC1-iodo-3-octan-2-yloxy-2-phenylbenzene
SMILESCCCCCCC(C)Oc1cccc(I)c1-c1ccccc1
InChIInChI=1S/C20H25IO/c1-3-4-5-7-11-16(2)22-19-15-10-14-18(21)20(19)17-12-8-6-9-13-17/h6,8-10,12-16H,3-5,7,11H2,1-2H3
InChIKeyXJBOTGSTRFBCNO-UHFFFAOYSA-N
MW408.32 g/mol
LogP6.70
Rot. Bonds8

About 1-iodo-3-octan-2-yloxy-2-phenylbenzene

1-iodo-3-octan-2-yloxy-2-phenylbenzene (PubChem CID 68871208) has the molecular formula C20H25IO and a molecular weight of 408.32 g/mol. Its IUPAC name is 1-iodo-3-octan-2-yloxy-2-phenylbenzene.

Molecular Properties

Compound Name1-iodo-3-octan-2-yloxy-2-phenylbenzene
PubChem CID68871208
Molecular FormulaC20H25IO
Molecular Weight408.32 g/mol
Exact Mass408.10
IUPAC Name1-iodo-3-octan-2-yloxy-2-phenylbenzene
SMILESCCCCCCC(C)Oc1cccc(I)c1-c1ccccc1
InChIInChI=1S/C20H25IO/c1-3-4-5-7-11-16(2)22-19-15-10-14-18(21)20(19)17-12-8-6-9-13-17/h6,8-10,12-16H,3-5,7,11H2,1-2H3
InChIKeyXJBOTGSTRFBCNO-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
decan-2-yloxybenzene
CID 12838331
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
1-(trifluoromethyl)-2-undecan-2-yloxybenzene
CID 150002093
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
1-nonan-2-yloxy-2-(trifluoromethyl)benzene
CID 130445178
1-ethenyl-2-nonan-2-yloxybenzene
CID 142728019
2-methoxy-6-octan-2-yloxyaniline
CID 113392822
4-heptan-2-yloxy-2-benzofuran-1,3-dione
CID 139672171

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-octan-2-yloxy-2-phenylbenzene?
The IUPAC name of 1-iodo-3-octan-2-yloxy-2-phenylbenzene (CID 68871208) is 1-iodo-3-octan-2-yloxy-2-phenylbenzene.
What is the SMILES notation for 1-iodo-3-octan-2-yloxy-2-phenylbenzene?
The canonical SMILES for 1-iodo-3-octan-2-yloxy-2-phenylbenzene is CCCCCCC(C)Oc1cccc(I)c1-c1ccccc1.
What is the InChIKey of 1-iodo-3-octan-2-yloxy-2-phenylbenzene?
The InChIKey is XJBOTGSTRFBCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IO/c1-3-4-5-7-11-16(2)22-19-15-10-14-18(21)20(19)17-12-8-6-9-13-17/h6,8-10,12-16H,3-5,7,11H2,1-2H3.
What are the key properties of 1-iodo-3-octan-2-yloxy-2-phenylbenzene?
1-iodo-3-octan-2-yloxy-2-phenylbenzene has a molecular weight of 408.32 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-octan-2-yloxy-2-phenylbenzene is sourced from PubChem (CID 68871208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).