methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate

C20H27NO2 — CID 102252868

IUPACmethyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
SMILESCCCCCCc1cn(Cc2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C20H27NO2/c1-4-5-6-10-13-18-15-21(14-17-11-8-7-9-12-17)16(2)19(18)20(22)23-3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3
InChIKeyPZRGCWWPQVNMDP-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.75
Rot. Bonds8

About methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate

methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate (PubChem CID 102252868) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
PubChem CID102252868
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namemethyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
SMILESCCCCCCc1cn(Cc2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C20H27NO2/c1-4-5-6-10-13-18-15-21(14-17-11-8-7-9-12-17)16(2)19(18)20(22)23-3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3
InChIKeyPZRGCWWPQVNMDP-UHFFFAOYSA-N
XLogP4.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate
CID 11502817
1-benzyl-3-(4-chlorophenyl)-2-methyl-4-octylpyrrole
CID 101235962
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
methyl 2-(dibenzylamino)-3-hydroxy-6-pentylbenzoate
CID 122371084
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
carbonic acid;bis(2-nonylphenol)
CID 69221300
methyl 1-benzyl-4-methylimidazole-2-carboxylate
CID 11470254
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate (CID 102252868) is methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate is CCCCCCc1cn(Cc2ccccc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate?
The InChIKey is PZRGCWWPQVNMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-5-6-10-13-18-15-21(14-17-11-8-7-9-12-17)16(2)19(18)20(22)23-3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3.
What are the key properties of methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate?
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 102252868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).