anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene

C49H54F2O4 — CID 161070981

IUPACanisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene
SMILESCOc1ccccc1.Cc1ccc(F)c2c1CCCO2.Cc1cccc2c1CCCO2.Cc1ccccc1.Fc1ccccc1.c1ccc2c(c1)CCCO2
InChIInChI=1S/C10H11FO.C10H12O.C9H10O.C7H8O.C7H8.C6H5F/c1-7-4-5-9(11)10-8(7)3-2-6-12-10;1-8-4-2-6-10-9(8)5-3-7-11-10;1-2-6-9-8(4-1)5-3-7-10-9;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h4-5H,2-3,6H2,1H3;2,4,6H,3,5,7H2,1H3;1-2,4,6H,3,5,7H2;2-6H,1H3;2-6H,1H3;1-5H
InChIKeyUEQPIZNZHFAPKC-UHFFFAOYSA-N
MW744.96 g/mol
LogP12.31
Rot. Bonds1

About anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene

anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene (PubChem CID 161070981) has the molecular formula C49H54F2O4 and a molecular weight of 744.96 g/mol. Its IUPAC name is anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene.

Molecular Properties

Compound Nameanisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene
PubChem CID161070981
Molecular FormulaC49H54F2O4
Molecular Weight744.96 g/mol
Exact Mass744.40
IUPAC Nameanisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene
SMILESCOc1ccccc1.Cc1ccc(F)c2c1CCCO2.Cc1cccc2c1CCCO2.Cc1ccccc1.Fc1ccccc1.c1ccc2c(c1)CCCO2
InChIInChI=1S/C10H11FO.C10H12O.C9H10O.C7H8O.C7H8.C6H5F/c1-7-4-5-9(11)10-8(7)3-2-6-12-10;1-8-4-2-6-10-9(8)5-3-7-11-10;1-2-6-9-8(4-1)5-3-7-10-9;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h4-5H,2-3,6H2,1H3;2,4,6H,3,5,7H2,1H3;1-2,4,6H,3,5,7H2;2-6H,1H3;2-6H,1H3;1-5H
InChIKeyUEQPIZNZHFAPKC-UHFFFAOYSA-N
XLogP12.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene?
The IUPAC name of anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene (CID 161070981) is anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene.
What is the SMILES notation for anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene?
The canonical SMILES for anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene is COc1ccccc1.Cc1ccc(F)c2c1CCCO2.Cc1cccc2c1CCCO2.Cc1ccccc1.Fc1ccccc1.c1ccc2c(c1)CCCO2.
What is the InChIKey of anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene?
The InChIKey is UEQPIZNZHFAPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO.C10H12O.C9H10O.C7H8O.C7H8.C6H5F/c1-7-4-5-9(11)10-8(7)3-2-6-12-10;1-8-4-2-6-10-9(8)5-3-7-11-10;1-2-6-9-8(4-1)5-3-7-10-9;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h4-5H,2-3,6H2,1H3;2,4,6H,3,5,7H2,1H3;1-2,4,6H,3,5,7H2;2-6H,1H3;2-6H,1H3;1-5H.
What are the key properties of anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene?
anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene has a molecular weight of 744.96 g/mol, XLogP of 12.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;3,4-dihydro-2H-chromene;fluorobenzene;8-fluoro-5-methyl-3,4-dihydro-2H-chromene;5-methyl-3,4-dihydro-2H-chromene;toluene is sourced from PubChem (CID 161070981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).