1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole

C26H32ClN — CID 101235962

IUPAC1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole
SMILESCCCCCCCCc1cn(Cc2ccccc2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN/c1-3-4-5-6-7-11-14-24-20-28(19-22-12-9-8-10-13-22)21(2)26(24)23-15-17-25(27)18-16-23/h8-10,12-13,15-18,20H,3-7,11,14,19H2,1-2H3
InChIKeyDAPDQOBJFSIJKK-UHFFFAOYSA-N
MW394.00 g/mol
LogP8.07
Rot. Bonds10

About 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole

1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole (PubChem CID 101235962) has the molecular formula C26H32ClN and a molecular weight of 394.00 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole
PubChem CID101235962
Molecular FormulaC26H32ClN
Molecular Weight394.00 g/mol
Exact Mass393.22
IUPAC Name1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole
SMILESCCCCCCCCc1cn(Cc2ccccc2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN/c1-3-4-5-6-7-11-14-24-20-28(19-22-12-9-8-10-13-22)21(2)26(24)23-15-17-25(27)18-16-23/h8-10,12-13,15-18,20H,3-7,11,14,19H2,1-2H3
InChIKeyDAPDQOBJFSIJKK-UHFFFAOYSA-N
XLogP8.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.00
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-chloro-4-propylbenzene;ethylbenzene;1-ethyl-4-nonylbenzene
CID 160963410
1-benzyl-2-heptylpyrrole
CID 102411152
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
3-(4-chlorophenyl)-4-hexylfuran
CID 91587269
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole (CID 101235962) is 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole is CCCCCCCCc1cn(Cc2ccccc2)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole?
The InChIKey is DAPDQOBJFSIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN/c1-3-4-5-6-7-11-14-24-20-28(19-22-12-9-8-10-13-22)21(2)26(24)23-15-17-25(27)18-16-23/h8-10,12-13,15-18,20H,3-7,11,14,19H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole?
1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole has a molecular weight of 394.00 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole is sourced from PubChem (CID 101235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).