1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene

C158H149F2N7O22 — CID 157130759

IUPAC1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene
SMILESCOc1ccc2c(C)cc(=O)oc2c1.Cc1c(C)c2ccccc2oc1=O.Cc1cc(-c2ccccc2)oc(=O)c1.Cc1cc(=O)[nH]c2ccccc12.Cc1cc(=O)oc2c1CNCC2.Cc1cc(=O)oc2ccccc12.Cc1cc(F)ccc1F.Cc1cc2ccccc2oc1=O.Cc1cc2ccoc2cn1.Cc1ccc2c(C)cc(=O)oc2c1.Cc1ccc2c(c1)CCO2.Cc1cccc2oc(=O)cc(C)c12.Cc1ccccc1.Cc1cccnc1.Cc1cnc2ccoc2c1.Cc1nccc2c1CCO2.Cc1nccc2ccccc12
InChIInChI=1S/C12H10O2.C11H10O3.3C11H10O2.C10H9NO.C10H9N.2C10H8O2.C9H11NO2.C9H10O.C8H9NO.2C8H7NO.C7H6F2.C7H8.C6H7N/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10;1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10;1-7-3-4-9-8(2)6-11(12)13-10(9)5-7;1-7-4-3-5-9-11(7)8(2)6-10(12)13-9;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;1-7-6-10(12)11-9-5-3-2-4-8(7)9;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-6-4-9(11)12-8-2-3-10-5-7(6)8;1-7-2-3-9-8(6-7)4-5-10-9;1-6-7-3-5-10-8(7)2-4-9-6;1-6-4-7-2-3-10-8(7)5-9-6;1-6-4-8-7(9-5-6)2-3-10-8;1-5-4-6(8)2-3-7(5)9;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6/h2-8H,1H3;3-6H,1-2H3;3*3-6H,1-2H3;2-6H,1H3,(H,11,12);2-7H,1H3;2*2-6H,1H3;4,10H,2-3,5H2,1H3;2-3,6H,4-5H2,1H3;2,4H,3,5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-6H,1H3;2-5H,1H3
InChIKeyAJASWSOGVBEAFN-UHFFFAOYSA-N
MW2535.95 g/mol
LogP34.32
Rot. Bonds2

About 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene

1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene (PubChem CID 157130759) has the molecular formula C158H149F2N7O22 and a molecular weight of 2535.95 g/mol. Its IUPAC name is 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene.

Molecular Properties

Compound Name1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene
PubChem CID157130759
Molecular FormulaC158H149F2N7O22
Molecular Weight2535.95 g/mol
Exact Mass2534.07
IUPAC Name1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene
SMILESCOc1ccc2c(C)cc(=O)oc2c1.Cc1c(C)c2ccccc2oc1=O.Cc1cc(-c2ccccc2)oc(=O)c1.Cc1cc(=O)[nH]c2ccccc12.Cc1cc(=O)oc2c1CNCC2.Cc1cc(=O)oc2ccccc12.Cc1cc(F)ccc1F.Cc1cc2ccccc2oc1=O.Cc1cc2ccoc2cn1.Cc1ccc2c(C)cc(=O)oc2c1.Cc1ccc2c(c1)CCO2.Cc1cccc2oc(=O)cc(C)c12.Cc1ccccc1.Cc1cccnc1.Cc1cnc2ccoc2c1.Cc1nccc2c1CCO2.Cc1nccc2ccccc12
InChIInChI=1S/C12H10O2.C11H10O3.3C11H10O2.C10H9NO.C10H9N.2C10H8O2.C9H11NO2.C9H10O.C8H9NO.2C8H7NO.C7H6F2.C7H8.C6H7N/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10;1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10;1-7-3-4-9-8(2)6-11(12)13-10(9)5-7;1-7-4-3-5-9-11(7)8(2)6-10(12)13-9;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;1-7-6-10(12)11-9-5-3-2-4-8(7)9;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-6-4-9(11)12-8-2-3-10-5-7(6)8;1-7-2-3-9-8(6-7)4-5-10-9;1-6-7-3-5-10-8(7)2-4-9-6;1-6-4-7-2-3-10-8(7)5-9-6;1-6-4-8-7(9-5-6)2-3-10-8;1-5-4-6(8)2-3-7(5)9;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6/h2-8H,1H3;3-6H,1-2H3;3*3-6H,1-2H3;2-6H,1H3,(H,11,12);2-7H,1H3;2*2-6H,1H3;4,10H,2-3,5H2,1H3;2-3,6H,4-5H2,1H3;2,4H,3,5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-6H,1H3;2-5H,1H3
InChIKeyAJASWSOGVBEAFN-UHFFFAOYSA-N
XLogP34.32
TPSA404.99 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds2
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002535.95
LogP ≤ 534.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene?
The IUPAC name of 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene (CID 157130759) is 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene.
What is the SMILES notation for 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene?
The canonical SMILES for 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene is COc1ccc2c(C)cc(=O)oc2c1.Cc1c(C)c2ccccc2oc1=O.Cc1cc(-c2ccccc2)oc(=O)c1.Cc1cc(=O)[nH]c2ccccc12.Cc1cc(=O)oc2c1CNCC2.Cc1cc(=O)oc2ccccc12.Cc1cc(F)ccc1F.Cc1cc2ccccc2oc1=O.Cc1cc2ccoc2cn1.Cc1ccc2c(C)cc(=O)oc2c1.Cc1ccc2c(c1)CCO2.Cc1cccc2oc(=O)cc(C)c12.Cc1ccccc1.Cc1cccnc1.Cc1cnc2ccoc2c1.Cc1nccc2c1CCO2.Cc1nccc2ccccc12.
What is the InChIKey of 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene?
The InChIKey is AJASWSOGVBEAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.C11H10O3.3C11H10O2.C10H9NO.C10H9N.2C10H8O2.C9H11NO2.C9H10O.C8H9NO.2C8H7NO.C7H6F2.C7H8.C6H7N/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10;1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10;1-7-3-4-9-8(2)6-11(12)13-10(9)5-7;1-7-4-3-5-9-11(7)8(2)6-10(12)13-9;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;1-7-6-10(12)11-9-5-3-2-4-8(7)9;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-6-4-9(11)12-8-2-3-10-5-7(6)8;1-7-2-3-9-8(6-7)4-5-10-9;1-6-7-3-5-10-8(7)2-4-9-6;1-6-4-7-2-3-10-8(7)5-9-6;1-6-4-8-7(9-5-6)2-3-10-8;1-5-4-6(8)2-3-7(5)9;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6/h2-8H,1H3;3-6H,1-2H3;3*3-6H,1-2H3;2-6H,1H3,(H,11,12);2-7H,1H3;2*2-6H,1H3;4,10H,2-3,5H2,1H3;2-3,6H,4-5H2,1H3;2,4H,3,5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-6H,1H3;2-5H,1H3.
What are the key properties of 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene?
1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene has a molecular weight of 2535.95 g/mol, XLogP of 34.32, 2 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-methylbenzene;3,4-dimethylchromen-2-one;4,5-dimethylchromen-2-one;4,7-dimethylchromen-2-one;7-methoxy-4-methylchromen-2-one;3-methylchromen-2-one;4-methylchromen-2-one;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-2,3-dihydrofuro[3,2-c]pyridine;6-methylfuro[3,2-b]pyridine;5-methylfuro[2,3-c]pyridine;1-methylisoquinoline;4-methyl-6-phenylpyran-2-one;3-methylpyridine;4-methyl-1H-quinolin-2-one;4-methyl-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one;toluene is sourced from PubChem (CID 157130759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).