ethane;phenoxybenzene;propane

C31H40O2 — CID 90923491

IUPACethane;phenoxybenzene;propane
SMILESCC.CC.CCC.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/2C12H10O.C3H8.2C2H6/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2;2*1-2/h2*1-10H;3H2,1-2H3;2*1-2H3
InChIKeyYDGWUGQNUCFEQF-UHFFFAOYSA-N
MW444.66 g/mol
LogP10.43
Rot. Bonds4

About ethane;phenoxybenzene;propane

ethane;phenoxybenzene;propane (PubChem CID 90923491) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is ethane;phenoxybenzene;propane.

Molecular Properties

Compound Nameethane;phenoxybenzene;propane
PubChem CID90923491
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Nameethane;phenoxybenzene;propane
SMILESCC.CC.CCC.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/2C12H10O.C3H8.2C2H6/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2;2*1-2/h2*1-10H;3H2,1-2H3;2*1-2H3
InChIKeyYDGWUGQNUCFEQF-UHFFFAOYSA-N
XLogP10.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;phenoxybenzene;propane?
The IUPAC name of ethane;phenoxybenzene;propane (CID 90923491) is ethane;phenoxybenzene;propane.
What is the SMILES notation for ethane;phenoxybenzene;propane?
The canonical SMILES for ethane;phenoxybenzene;propane is CC.CC.CCC.c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethane;phenoxybenzene;propane?
The InChIKey is YDGWUGQNUCFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10O.C3H8.2C2H6/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2;2*1-2/h2*1-10H;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;phenoxybenzene;propane?
ethane;phenoxybenzene;propane has a molecular weight of 444.66 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenoxybenzene;propane is sourced from PubChem (CID 90923491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).