2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole

C24H27NO — CID 3021786

IUPAC2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole
SMILESCOc1cccc(-n2c(C)ccc2-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C24H27NO/c1-18-11-16-24(25(18)22-9-6-10-23(17-22)26-2)21-14-12-20(13-15-21)19-7-4-3-5-8-19/h6,9-17,19H,3-5,7-8H2,1-2H3
InChIKeyAVHSVJRYSBHCRZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP6.51
Rot. Bonds4

About 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole

2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole (PubChem CID 3021786) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole.

Molecular Properties

Compound Name2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole
PubChem CID3021786
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole
SMILESCOc1cccc(-n2c(C)ccc2-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C24H27NO/c1-18-11-16-24(25(18)22-9-6-10-23(17-22)26-2)21-14-12-20(13-15-21)19-7-4-3-5-8-19/h6,9-17,19H,3-5,7-8H2,1-2H3
InChIKeyAVHSVJRYSBHCRZ-UHFFFAOYSA-N
XLogP6.51
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 56.51
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 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole?
The IUPAC name of 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole (CID 3021786) is 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole.
What is the SMILES notation for 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole?
The canonical SMILES for 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole is COc1cccc(-n2c(C)ccc2-c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole?
The InChIKey is AVHSVJRYSBHCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-18-11-16-24(25(18)22-9-6-10-23(17-22)26-2)21-14-12-20(13-15-21)19-7-4-3-5-8-19/h6,9-17,19H,3-5,7-8H2,1-2H3.
What are the key properties of 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole?
2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole has a molecular weight of 345.49 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenyl)-1-(3-methoxyphenyl)-5-methylpyrrole is sourced from PubChem (CID 3021786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).