1,2-diethyl-3-hexoxy-4-phenoxybenzene

C22H30O2 — CID 175596761

IUPAC1,2-diethyl-3-hexoxy-4-phenoxybenzene
SMILESCCCCCCOc1c(Oc2ccccc2)ccc(CC)c1CC
InChIInChI=1S/C22H30O2/c1-4-7-8-12-17-23-22-20(6-3)18(5-2)15-16-21(22)24-19-13-10-9-11-14-19/h9-11,13-16H,4-8,12,17H2,1-3H3
InChIKeyJOLFTNDXBFEBAU-UHFFFAOYSA-N
MW326.48 g/mol
LogP6.56
Rot. Bonds10

About 1,2-diethyl-3-hexoxy-4-phenoxybenzene

1,2-diethyl-3-hexoxy-4-phenoxybenzene (PubChem CID 175596761) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1,2-diethyl-3-hexoxy-4-phenoxybenzene.

Molecular Properties

Compound Name1,2-diethyl-3-hexoxy-4-phenoxybenzene
PubChem CID175596761
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1,2-diethyl-3-hexoxy-4-phenoxybenzene
SMILESCCCCCCOc1c(Oc2ccccc2)ccc(CC)c1CC
InChIInChI=1S/C22H30O2/c1-4-7-8-12-17-23-22-20(6-3)18(5-2)15-16-21(22)24-19-13-10-9-11-14-19/h9-11,13-16H,4-8,12,17H2,1-3H3
InChIKeyJOLFTNDXBFEBAU-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.56
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-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
1-ethyl-2-heptoxybenzene
CID 22723794
1-pentadecyl-2-phenoxybenzene
CID 101290758
1,4-didodecoxynaphthalene
CID 21304164
9,10-dioctoxyanthracene
CID 21304201
2-pentoxy-3-phenoxybenzenecarboximidamide
CID 154301739
2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
ethene;nonoxybenzene;sulfane
CID 174919596

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-hexoxy-4-phenoxybenzene?
The IUPAC name of 1,2-diethyl-3-hexoxy-4-phenoxybenzene (CID 175596761) is 1,2-diethyl-3-hexoxy-4-phenoxybenzene.
What is the SMILES notation for 1,2-diethyl-3-hexoxy-4-phenoxybenzene?
The canonical SMILES for 1,2-diethyl-3-hexoxy-4-phenoxybenzene is CCCCCCOc1c(Oc2ccccc2)ccc(CC)c1CC.
What is the InChIKey of 1,2-diethyl-3-hexoxy-4-phenoxybenzene?
The InChIKey is JOLFTNDXBFEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-7-8-12-17-23-22-20(6-3)18(5-2)15-16-21(22)24-19-13-10-9-11-14-19/h9-11,13-16H,4-8,12,17H2,1-3H3.
What are the key properties of 1,2-diethyl-3-hexoxy-4-phenoxybenzene?
1,2-diethyl-3-hexoxy-4-phenoxybenzene has a molecular weight of 326.48 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-hexoxy-4-phenoxybenzene is sourced from PubChem (CID 175596761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).