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

C29H37NO2 — CID 22387377

IUPAC4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
SMILESCCCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C29H37NO2/c1-3-4-5-6-23-8-10-24(11-9-23)21-32-28-18-14-26(15-19-28)30-22(2)7-20-29(30)25-12-16-27(31)17-13-25/h7,12-20,23-24,31H,3-6,8-11,21H2,1-2H3
InChIKeyWQQZRPBDHDVSFI-UHFFFAOYSA-N
MW431.62 g/mol
LogP7.92
Rot. Bonds9

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

4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol (PubChem CID 22387377) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
PubChem CID22387377
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
SMILESCCCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C29H37NO2/c1-3-4-5-6-23-8-10-24(11-9-23)21-32-28-18-14-26(15-19-28)30-22(2)7-20-29(30)25-12-16-27(31)17-13-25/h7,12-20,23-24,31H,3-6,8-11,21H2,1-2H3
InChIKeyWQQZRPBDHDVSFI-UHFFFAOYSA-N
XLogP7.92
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
The IUPAC name of 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol (CID 22387377) is 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol.
What is the SMILES notation for 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
The canonical SMILES for 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol is CCCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
The InChIKey is WQQZRPBDHDVSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO2/c1-3-4-5-6-23-8-10-24(11-9-23)21-32-28-18-14-26(15-19-28)30-22(2)7-20-29(30)25-12-16-27(31)17-13-25/h7,12-20,23-24,31H,3-6,8-11,21H2,1-2H3.
What are the key properties of 4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol?
4-[5-methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol has a molecular weight of 431.62 g/mol, XLogP of 7.92, 9 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-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol is sourced from PubChem (CID 22387377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).