4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one

C79H73N5O9 — CID 157379655

IUPAC4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one
SMILESCc1ccc2c(c1)C(=O)NC2.Cc1ccc2c(c1)CNC2=O.Cc1ccc2ccoc2c1.Cc1ccc2ncoc2c1.Cc1ccc2occc2c1.Cc1cccc2c1C(=O)NC2.Cc1cccc2ccoc12.Cc1cccc2ncoc12.Cc1cccc2occc12
InChIInChI=1S/3C9H9NO.4C9H8O.2C8H7NO/c1-6-2-3-8-7(4-6)5-10-9(8)11;1-6-2-3-7-5-10-9(11)8(7)4-6;1-6-3-2-4-7-5-10-9(11)8(6)7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-2-4-9-8(7)5-6-10-9;1-7-3-2-4-8-5-6-10-9(7)8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)10-5-9-7/h3*2-4H,5H2,1H3,(H,10,11);4*2-6H,1H3;2*2-5H,1H3
InChIKeyBKSOSGUGYJROBF-UHFFFAOYSA-N
MW1236.48 g/mol
LogP18.95
Rot. Bonds

About 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one

4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one (PubChem CID 157379655) has the molecular formula C79H73N5O9 and a molecular weight of 1236.48 g/mol. Its IUPAC name is 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one
PubChem CID157379655
Molecular FormulaC79H73N5O9
Molecular Weight1236.48 g/mol
Exact Mass1235.54
IUPAC Name4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one
SMILESCc1ccc2c(c1)C(=O)NC2.Cc1ccc2c(c1)CNC2=O.Cc1ccc2ccoc2c1.Cc1ccc2ncoc2c1.Cc1ccc2occc2c1.Cc1cccc2c1C(=O)NC2.Cc1cccc2ccoc12.Cc1cccc2ncoc12.Cc1cccc2occc12
InChIInChI=1S/3C9H9NO.4C9H8O.2C8H7NO/c1-6-2-3-8-7(4-6)5-10-9(8)11;1-6-2-3-7-5-10-9(11)8(7)4-6;1-6-3-2-4-7-5-10-9(11)8(6)7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-2-4-9-8(7)5-6-10-9;1-7-3-2-4-8-5-6-10-9(7)8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)10-5-9-7/h3*2-4H,5H2,1H3,(H,10,11);4*2-6H,1H3;2*2-5H,1H3
InChIKeyBKSOSGUGYJROBF-UHFFFAOYSA-N
XLogP18.95
TPSA191.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.48
LogP ≤ 518.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-5-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380488
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-6-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380537
methyl (1S,2S,5S,8R,10S,11S)-19-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177643538
methyl (1S,2S,5S,8R,10S,11S)-1,2,5,8,11,22-hexamethyl-19-[4-(propan-2-ylcarbamoyl)phenyl]-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177642465
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(cyclohexylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177643285
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(benzylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177643881
methyl (1S,2S,5S,8R,10S,11S)-1,2,5,8,11,22-hexamethyl-19-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177644901
2-[4-[4-[6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole
CID 57957973
5-[2-[4-[4-[6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-3a,7a-dihydro-1,3-benzoxazol-5-yl]-2-methyl-1,3-benzoxazole
CID 57959116
2-Methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 58443984
2-Methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1-benzofuran-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 58554697
2-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]propan-2-yl]phenyl]-5-[9-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]fluoren-9-yl]-1,3-benzoxazole
CID 89973721

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one (CID 157379655) is 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one is Cc1ccc2c(c1)C(=O)NC2.Cc1ccc2c(c1)CNC2=O.Cc1ccc2ccoc2c1.Cc1ccc2ncoc2c1.Cc1ccc2occc2c1.Cc1cccc2c1C(=O)NC2.Cc1cccc2ccoc12.Cc1cccc2ncoc12.Cc1cccc2occc12.
What is the InChIKey of 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is BKSOSGUGYJROBF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9NO.4C9H8O.2C8H7NO/c1-6-2-3-8-7(4-6)5-10-9(8)11;1-6-2-3-7-5-10-9(11)8(7)4-6;1-6-3-2-4-7-5-10-9(11)8(6)7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-2-4-9-8(7)5-6-10-9;1-7-3-2-4-8-5-6-10-9(7)8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)10-5-9-7/h3*2-4H,5H2,1H3,(H,10,11);4*2-6H,1H3;2*2-5H,1H3.
What are the key properties of 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one?
4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 1236.48 g/mol, XLogP of 18.95, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-benzofuran;5-methyl-1-benzofuran;6-methyl-1-benzofuran;7-methyl-1-benzofuran;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;7-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 157379655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).