(4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone

C17H21NO — CID 177375480

IUPAC(4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone
SMILESCCCCCn1cccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO/c1-3-4-5-12-18-13-6-7-16(18)17(19)15-10-8-14(2)9-11-15/h6-11,13H,3-5,12H2,1-2H3
InChIKeyHFGMLGJMJLNXAA-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.22
Rot. Bonds6

About (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone

(4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone (PubChem CID 177375480) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone
PubChem CID177375480
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone
SMILESCCCCCn1cccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO/c1-3-4-5-12-18-13-6-7-16(18)17(19)15-10-8-14(2)9-11-15/h6-11,13H,3-5,12H2,1-2H3
InChIKeyHFGMLGJMJLNXAA-UHFFFAOYSA-N
XLogP4.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone?
The IUPAC name of (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone (CID 177375480) is (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone is CCCCCn1cccc1C(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone?
The InChIKey is HFGMLGJMJLNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-4-5-12-18-13-6-7-16(18)17(19)15-10-8-14(2)9-11-15/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone?
(4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone has a molecular weight of 255.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(1-pentylpyrrol-2-yl)methanone is sourced from PubChem (CID 177375480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).