1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone

C25H27NO — CID 3021789

IUPAC1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)ccc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C25H27NO/c1-18-8-17-25(26(18)24-15-13-20(14-16-24)19(2)27)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h8-17,21H,3-7H2,1-2H3
InChIKeyOVUROQGUBRTOGN-UHFFFAOYSA-N
MW357.50 g/mol
LogP6.70
Rot. Bonds4

About 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone

1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone (PubChem CID 3021789) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone
PubChem CID3021789
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)ccc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C25H27NO/c1-18-8-17-25(26(18)24-15-13-20(14-16-24)19(2)27)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h8-17,21H,3-7H2,1-2H3
InChIKeyOVUROQGUBRTOGN-UHFFFAOYSA-N
XLogP6.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone (CID 3021789) is 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(C)ccc2-c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone?
The InChIKey is OVUROQGUBRTOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO/c1-18-8-17-25(26(18)24-15-13-20(14-16-24)19(2)27)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h8-17,21H,3-7H2,1-2H3.
What are the key properties of 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone?
1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone has a molecular weight of 357.50 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]phenyl]ethanone is sourced from PubChem (CID 3021789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).