anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene

C88H84O2 — CID 160602044

IUPACanisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene
SMILESCOc1ccccc1.COc1ccccc1-c1ccccc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2ccccc2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1-c1ccccc1
InChIInChI=1S/C13H12O.3C13H12.2C11H10.C7H8O.C7H8/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7/h2-10H,1H3;3*2-10H,1H3;2*2-8H,1H3;2-6H,1H3;2-6H,1H3
InChIKeyREKBGCMMYXRODD-UHFFFAOYSA-N
MW1173.64 g/mol
LogP24.33
Rot. Bonds6

About anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene

anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene (PubChem CID 160602044) has the molecular formula C88H84O2 and a molecular weight of 1173.64 g/mol. Its IUPAC name is anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene.

Molecular Properties

Compound Nameanisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene
PubChem CID160602044
Molecular FormulaC88H84O2
Molecular Weight1173.64 g/mol
Exact Mass1172.65
IUPAC Nameanisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene
SMILESCOc1ccccc1.COc1ccccc1-c1ccccc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2ccccc2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1-c1ccccc1
InChIInChI=1S/C13H12O.3C13H12.2C11H10.C7H8O.C7H8/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7/h2-10H,1H3;3*2-10H,1H3;2*2-8H,1H3;2-6H,1H3;2-6H,1H3
InChIKeyREKBGCMMYXRODD-UHFFFAOYSA-N
XLogP24.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.64
LogP ≤ 524.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene?
The IUPAC name of anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene (CID 160602044) is anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene.
What is the SMILES notation for anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene?
The canonical SMILES for anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene is COc1ccccc1.COc1ccccc1-c1ccccc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2ccccc2c1.Cc1cccc(-c2ccccc2)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1-c1ccccc1.
What is the InChIKey of anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene?
The InChIKey is REKBGCMMYXRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.3C13H12.2C11H10.C7H8O.C7H8/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7/h2-10H,1H3;3*2-10H,1H3;2*2-8H,1H3;2-6H,1H3;2-6H,1H3.
What are the key properties of anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene?
anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene has a molecular weight of 1173.64 g/mol, XLogP of 24.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;1-methoxy-2-phenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;toluene is sourced from PubChem (CID 160602044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).