4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol

C27H33NO2 — CID 22387459

IUPAC4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
SMILESCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-3-4-21-6-8-22(9-7-21)19-30-26-16-12-24(13-17-26)28-20(2)5-18-27(28)23-10-14-25(29)15-11-23/h5,10-18,21-22,29H,3-4,6-9,19H2,1-2H3
InChIKeyBFRRWQGDEVEPJH-UHFFFAOYSA-N
MW403.57 g/mol
LogP7.14
Rot. Bonds7

About 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol

4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol (PubChem CID 22387459) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
PubChem CID22387459
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
SMILESCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-3-4-21-6-8-22(9-7-21)19-30-26-16-12-24(13-17-26)28-20(2)5-18-27(28)23-10-14-25(29)15-11-23/h5,10-18,21-22,29H,3-4,6-9,19H2,1-2H3
InChIKeyBFRRWQGDEVEPJH-UHFFFAOYSA-N
XLogP7.14
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
The IUPAC name of 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol (CID 22387459) is 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol.
What is the SMILES notation for 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
The canonical SMILES for 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol is CCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
The InChIKey is BFRRWQGDEVEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-4-21-6-8-22(9-7-21)19-30-26-16-12-24(13-17-26)28-20(2)5-18-27(28)23-10-14-25(29)15-11-23/h5,10-18,21-22,29H,3-4,6-9,19H2,1-2H3.
What are the key properties of 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol has a molecular weight of 403.57 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol is sourced from PubChem (CID 22387459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).