1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone

C20H27NO2 — CID 45142314

IUPAC1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone
SMILESCCCCCCn1cc(-c2ccc(OC)cc2)c(C(C)=O)c1C
InChIInChI=1S/C20H27NO2/c1-5-6-7-8-13-21-14-19(20(15(21)2)16(3)22)17-9-11-18(23-4)12-10-17/h9-12,14H,5-8,13H2,1-4H3
InChIKeyPNXQGMTVHRZKOX-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.26
Rot. Bonds8

About 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone

1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone (PubChem CID 45142314) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone
PubChem CID45142314
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone
SMILESCCCCCCn1cc(-c2ccc(OC)cc2)c(C(C)=O)c1C
InChIInChI=1S/C20H27NO2/c1-5-6-7-8-13-21-14-19(20(15(21)2)16(3)22)17-9-11-18(23-4)12-10-17/h9-12,14H,5-8,13H2,1-4H3
InChIKeyPNXQGMTVHRZKOX-UHFFFAOYSA-N
XLogP5.26
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.26
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

1-[1-(4-methoxyphenyl)-2-methyl-4-phenylpyrrol-3-yl]ethanone
CID 45142068
9-decyl-2,3,6,7-tetrakis(4-methoxyphenyl)carbazole
CID 122366143
1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
CID 14640948
5-(4-methoxyphenyl)-1-octylimidazol-2-amine
CID 50941070
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385

Frequently Asked Questions

What is the IUPAC name of 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone (CID 45142314) is 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone is CCCCCCn1cc(-c2ccc(OC)cc2)c(C(C)=O)c1C.
What is the InChIKey of 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone?
The InChIKey is PNXQGMTVHRZKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-6-7-8-13-21-14-19(20(15(21)2)16(3)22)17-9-11-18(23-4)12-10-17/h9-12,14H,5-8,13H2,1-4H3.
What are the key properties of 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone?
1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone has a molecular weight of 313.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 45142314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).