ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene

C33H42F4O — CID 159972009

IUPACethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene
SMILESCC.CC.CC.Cc1ccc2c(c1)C(F)(F)OC2(F)F.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C11H10.C9H6F4O.C7H8.3C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-5-2-3-6-7(4-5)9(12,13)14-8(6,10)11;1-7-5-3-2-4-6-7;3*1-2/h2-8H,1H3;2-4H,1H3;2-6H,1H3;3*1-2H3
InChIKeyOEQYQFGBZFIIDL-UHFFFAOYSA-N
MW530.69 g/mol
LogP11.35
Rot. Bonds

About ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene

ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene (PubChem CID 159972009) has the molecular formula C33H42F4O and a molecular weight of 530.69 g/mol. Its IUPAC name is ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene.

Molecular Properties

Compound Nameethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene
PubChem CID159972009
Molecular FormulaC33H42F4O
Molecular Weight530.69 g/mol
Exact Mass530.32
IUPAC Nameethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene
SMILESCC.CC.CC.Cc1ccc2c(c1)C(F)(F)OC2(F)F.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C11H10.C9H6F4O.C7H8.3C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-5-2-3-6-7(4-5)9(12,13)14-8(6,10)11;1-7-5-3-2-4-6-7;3*1-2/h2-8H,1H3;2-4H,1H3;2-6H,1H3;3*1-2H3
InChIKeyOEQYQFGBZFIIDL-UHFFFAOYSA-N
XLogP11.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene?
The IUPAC name of ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene (CID 159972009) is ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene.
What is the SMILES notation for ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene?
The canonical SMILES for ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene is CC.CC.CC.Cc1ccc2c(c1)C(F)(F)OC2(F)F.Cc1cccc2ccccc12.Cc1ccccc1.
What is the InChIKey of ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene?
The InChIKey is OEQYQFGBZFIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C9H6F4O.C7H8.3C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-5-2-3-6-7(4-5)9(12,13)14-8(6,10)11;1-7-5-3-2-4-6-7;3*1-2/h2-8H,1H3;2-4H,1H3;2-6H,1H3;3*1-2H3.
What are the key properties of ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene?
ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene has a molecular weight of 530.69 g/mol, XLogP of 11.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylnaphthalene;1,1,3,3-tetrafluoro-5-methyl-2-benzofuran;toluene is sourced from PubChem (CID 159972009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).