1,4-bis(6-phenoxyhexyl)benzene

C30H38O2 — CID 86175301

IUPAC1,4-bis(6-phenoxyhexyl)benzene
SMILESc1ccc(OCCCCCCc2ccc(CCCCCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C30H38O2/c1(3-13-25-31-29-17-9-5-10-18-29)7-15-27-21-23-28(24-22-27)16-8-2-4-14-26-32-30-19-11-6-12-20-30/h5-6,9-12,17-24H,1-4,7-8,13-16,25-26H2
InChIKeyGJCOCCKWKSOVIG-UHFFFAOYSA-N
MW430.63 g/mol
LogP8.05
Rot. Bonds16

About 1,4-bis(6-phenoxyhexyl)benzene

1,4-bis(6-phenoxyhexyl)benzene (PubChem CID 86175301) has the molecular formula C30H38O2 and a molecular weight of 430.63 g/mol. Its IUPAC name is 1,4-bis(6-phenoxyhexyl)benzene.

Molecular Properties

Compound Name1,4-bis(6-phenoxyhexyl)benzene
PubChem CID86175301
Molecular FormulaC30H38O2
Molecular Weight430.63 g/mol
Exact Mass430.29
IUPAC Name1,4-bis(6-phenoxyhexyl)benzene
SMILESc1ccc(OCCCCCCc2ccc(CCCCCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C30H38O2/c1(3-13-25-31-29-17-9-5-10-18-29)7-15-27-21-23-28(24-22-27)16-8-2-4-14-26-32-30-19-11-6-12-20-30/h5-6,9-12,17-24H,1-4,7-8,13-16,25-26H2
InChIKeyGJCOCCKWKSOVIG-UHFFFAOYSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-4-(5-phenoxypentyl)benzene
CID 14576783
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
4-(5-phenoxypentyl)pyridine
CID 117060417
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
CID 89281693
1-hexoxy-4-pentylbenzene
CID 54277450
3-(6-phenylhexoxy)phenol
CID 54079626
N,N-dimethyl-4-(3-phenoxypropyl)aniline
CID 91358469

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(6-phenoxyhexyl)benzene?
The IUPAC name of 1,4-bis(6-phenoxyhexyl)benzene (CID 86175301) is 1,4-bis(6-phenoxyhexyl)benzene.
What is the SMILES notation for 1,4-bis(6-phenoxyhexyl)benzene?
The canonical SMILES for 1,4-bis(6-phenoxyhexyl)benzene is c1ccc(OCCCCCCc2ccc(CCCCCCOc3ccccc3)cc2)cc1.
What is the InChIKey of 1,4-bis(6-phenoxyhexyl)benzene?
The InChIKey is GJCOCCKWKSOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O2/c1(3-13-25-31-29-17-9-5-10-18-29)7-15-27-21-23-28(24-22-27)16-8-2-4-14-26-32-30-19-11-6-12-20-30/h5-6,9-12,17-24H,1-4,7-8,13-16,25-26H2.
What are the key properties of 1,4-bis(6-phenoxyhexyl)benzene?
1,4-bis(6-phenoxyhexyl)benzene has a molecular weight of 430.63 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(6-phenoxyhexyl)benzene is sourced from PubChem (CID 86175301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).