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

C28H29NO2 — CID 22387350

IUPAC4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol
SMILESCc1ccc(-c2ccc(O)cc2)n1-c1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H29NO2/c1-22-11-20-28(24-12-16-26(30)17-13-24)29(22)25-14-18-27(19-15-25)31-21-7-3-6-10-23-8-4-2-5-9-23/h2,4-5,8-9,11-20,30H,3,6-7,10,21H2,1H3
InChIKeyGTCUGZHPRACGGD-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.95
Rot. Bonds9

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

4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol (PubChem CID 22387350) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol
PubChem CID22387350
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol
SMILESCc1ccc(-c2ccc(O)cc2)n1-c1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H29NO2/c1-22-11-20-28(24-12-16-26(30)17-13-24)29(22)25-14-18-27(19-15-25)31-21-7-3-6-10-23-8-4-2-5-9-23/h2,4-5,8-9,11-20,30H,3,6-7,10,21H2,1H3
InChIKeyGTCUGZHPRACGGD-UHFFFAOYSA-N
XLogP6.95
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.95
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-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol?
The IUPAC name of 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol (CID 22387350) is 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol.
What is the SMILES notation for 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol?
The canonical SMILES for 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol is Cc1ccc(-c2ccc(O)cc2)n1-c1ccc(OCCCCCc2ccccc2)cc1.
What is the InChIKey of 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol?
The InChIKey is GTCUGZHPRACGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-22-11-20-28(24-12-16-26(30)17-13-24)29(22)25-14-18-27(19-15-25)31-21-7-3-6-10-23-8-4-2-5-9-23/h2,4-5,8-9,11-20,30H,3,6-7,10,21H2,1H3.
What are the key properties of 4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol?
4-[5-methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol has a molecular weight of 411.55 g/mol, XLogP of 6.95, 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-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol is sourced from PubChem (CID 22387350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).