1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene

C26H29IO2 — CID 10907222

IUPAC1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene
SMILESIc1cc(CCCOCc2ccccc2)cc(CCCOCc2ccccc2)c1
InChIInChI=1S/C26H29IO2/c27-26-18-24(13-7-15-28-20-22-9-3-1-4-10-22)17-25(19-26)14-8-16-29-21-23-11-5-2-6-12-23/h1-6,9-12,17-19H,7-8,13-16,20-21H2
InChIKeyZWEHPXRIAALVOH-UHFFFAOYSA-N
MW500.42 g/mol
LogP6.59
Rot. Bonds12

About 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene

1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene (PubChem CID 10907222) has the molecular formula C26H29IO2 and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene.

Molecular Properties

Compound Name1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene
PubChem CID10907222
Molecular FormulaC26H29IO2
Molecular Weight500.42 g/mol
Exact Mass500.12
IUPAC Name1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene
SMILESIc1cc(CCCOCc2ccccc2)cc(CCCOCc2ccccc2)c1
InChIInChI=1S/C26H29IO2/c27-26-18-24(13-7-15-28-20-22-9-3-1-4-10-22)17-25(19-26)14-8-16-29-21-23-11-5-2-6-12-23/h1-6,9-12,17-19H,7-8,13-16,20-21H2
InChIKeyZWEHPXRIAALVOH-UHFFFAOYSA-N
XLogP6.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
1-iodo-3-(2-phenylethoxymethyl)benzene
CID 59371407
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
CID 69436403
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
CID 136908341
CID 136908341
4-(4-phenylmethoxybutyl)-1H-pyridin-2-one
CID 72906295
N-[[3-(3-phenylpropoxymethyl)phenyl]methyl]ethanamine
CID 62485606
4-(4-phenylbutoxymethyl)aniline
CID 114332885
2-iodoethoxymethylbenzene
CID 10355314
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene?
The IUPAC name of 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene (CID 10907222) is 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene.
What is the SMILES notation for 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene?
The canonical SMILES for 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene is Ic1cc(CCCOCc2ccccc2)cc(CCCOCc2ccccc2)c1.
What is the InChIKey of 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene?
The InChIKey is ZWEHPXRIAALVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IO2/c27-26-18-24(13-7-15-28-20-22-9-3-1-4-10-22)17-25(19-26)14-8-16-29-21-23-11-5-2-6-12-23/h1-6,9-12,17-19H,7-8,13-16,20-21H2.
What are the key properties of 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene?
1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene has a molecular weight of 500.42 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene is sourced from PubChem (CID 10907222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).