1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene

C45H54O — CID 153349998

IUPAC1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene
SMILESCC.CCC.COc1ccc(Cc2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H14O.C12H10.2C7H8.C3H8.C2H6/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-7-5-3-2-4-6-7;1-3-2;1-2/h2-10H,11H2,1H3;1-10H;2*2-6H,1H3;3H2,1-2H3;1-2H3
InChIKeySNIBSYLYTSTVBP-UHFFFAOYSA-N
MW610.93 g/mol
LogP13.07
Rot. Bonds4

About 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene

1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene (PubChem CID 153349998) has the molecular formula C45H54O and a molecular weight of 610.93 g/mol. Its IUPAC name is 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene.

Molecular Properties

Compound Name1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene
PubChem CID153349998
Molecular FormulaC45H54O
Molecular Weight610.93 g/mol
Exact Mass610.42
IUPAC Name1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene
SMILESCC.CCC.COc1ccc(Cc2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H14O.C12H10.2C7H8.C3H8.C2H6/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-7-5-3-2-4-6-7;1-3-2;1-2/h2-10H,11H2,1H3;1-10H;2*2-6H,1H3;3H2,1-2H3;1-2H3
InChIKeySNIBSYLYTSTVBP-UHFFFAOYSA-N
XLogP13.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene?
The IUPAC name of 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene (CID 153349998) is 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene.
What is the SMILES notation for 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene?
The canonical SMILES for 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene is CC.CCC.COc1ccc(Cc2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene?
The InChIKey is SNIBSYLYTSTVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C12H10.2C7H8.C3H8.C2H6/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-7-5-3-2-4-6-7;1-3-2;1-2/h2-10H,11H2,1H3;1-10H;2*2-6H,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene?
1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene has a molecular weight of 610.93 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene is sourced from PubChem (CID 153349998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).