1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene

C103H125N7O4S — CID 158058063

IUPAC1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene
SMILESCOc1ncccc1C.Cc1cc(C)cc(C)c1.Cc1cc2ccccc2o1.Cc1ccc(C)cc1.Cc1ccc(C2CCCCC2)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc2ccccc2c1.Cc1cccc(C(=O)N(C)C)c1.Cc1cccnc1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1cncnc1
InChIInChI=1S/C13H18.C11H10.C10H13NO.C9H13N.C9H8O.C9H12.C8H10.C7H9NO.2C6H7N.C5H6N2.C5H6O.C5H6S/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-5-4-6-9(7-8)10(12)11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;1-6-4-3-5-8-7(6)9-2;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;2*1-5-2-3-6-4-5/h7-10,12H,2-6H2,1H3;2-8H,1H3;4-7H,1-3H3;4-7H,1-3H3;2-6H,1H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;2*2-5H,1H3;2-4H,1H3;2*2-4H,1H3
InChIKeyFKHRDOMYZFYPCT-UHFFFAOYSA-N
MW1557.24 g/mol
LogP27.21
Rot. Bonds4

About 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene

1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene (PubChem CID 158058063) has the molecular formula C103H125N7O4S and a molecular weight of 1557.24 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene.

Molecular Properties

Compound Name1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene
PubChem CID158058063
Molecular FormulaC103H125N7O4S
Molecular Weight1557.24 g/mol
Exact Mass1555.95
IUPAC Name1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene
SMILESCOc1ncccc1C.Cc1cc(C)cc(C)c1.Cc1cc2ccccc2o1.Cc1ccc(C)cc1.Cc1ccc(C2CCCCC2)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc2ccccc2c1.Cc1cccc(C(=O)N(C)C)c1.Cc1cccnc1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1cncnc1
InChIInChI=1S/C13H18.C11H10.C10H13NO.C9H13N.C9H8O.C9H12.C8H10.C7H9NO.2C6H7N.C5H6N2.C5H6O.C5H6S/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-5-4-6-9(7-8)10(12)11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;1-6-4-3-5-8-7(6)9-2;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;2*1-5-2-3-6-4-5/h7-10,12H,2-6H2,1H3;2-8H,1H3;4-7H,1-3H3;4-7H,1-3H3;2-6H,1H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;2*2-5H,1H3;2-4H,1H3;2*2-4H,1H3
InChIKeyFKHRDOMYZFYPCT-UHFFFAOYSA-N
XLogP27.21
TPSA123.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001557.24
LogP ≤ 527.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene?
The IUPAC name of 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene (CID 158058063) is 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene.
What is the SMILES notation for 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene?
The canonical SMILES for 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene is COc1ncccc1C.Cc1cc(C)cc(C)c1.Cc1cc2ccccc2o1.Cc1ccc(C)cc1.Cc1ccc(C2CCCCC2)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc2ccccc2c1.Cc1cccc(C(=O)N(C)C)c1.Cc1cccnc1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1cncnc1.
What is the InChIKey of 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene?
The InChIKey is FKHRDOMYZFYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C11H10.C10H13NO.C9H13N.C9H8O.C9H12.C8H10.C7H9NO.2C6H7N.C5H6N2.C5H6O.C5H6S/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-5-4-6-9(7-8)10(12)11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;1-6-4-3-5-8-7(6)9-2;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;2*1-5-2-3-6-4-5/h7-10,12H,2-6H2,1H3;2-8H,1H3;4-7H,1-3H3;4-7H,1-3H3;2-6H,1H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;2*2-5H,1H3;2-4H,1H3;2*2-4H,1H3.
What are the key properties of 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene?
1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene has a molecular weight of 1557.24 g/mol, XLogP of 27.21, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylbenzene;2-methoxy-3-methylpyridine;2-methyl-1-benzofuran;3-methylfuran;2-methylnaphthalene;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;3-methylthiophene;N,N,4-trimethylaniline;N,N,3-trimethylbenzamide;1,3,5-trimethylbenzene;1,4-xylene is sourced from PubChem (CID 158058063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).