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

C27H27NO2 — CID 22387419

IUPAC4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol
SMILESCc1ccc(-c2ccc(O)cc2)n1-c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C27H27NO2/c1-21-10-19-27(23-11-15-25(29)16-12-23)28(21)24-13-17-26(18-14-24)30-20-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-19,29H,5-6,9,20H2,1H3
InChIKeyZYKZBGLMFDDZEL-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.56
Rot. Bonds8

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

4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol (PubChem CID 22387419) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol
PubChem CID22387419
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol
SMILESCc1ccc(-c2ccc(O)cc2)n1-c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C27H27NO2/c1-21-10-19-27(23-11-15-25(29)16-12-23)28(21)24-13-17-26(18-14-24)30-20-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-19,29H,5-6,9,20H2,1H3
InChIKeyZYKZBGLMFDDZEL-UHFFFAOYSA-N
XLogP6.56
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.56
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-phenylbutoxy)phenyl]pyrrol-2-yl]phenol?
The IUPAC name of 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol (CID 22387419) is 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol.
What is the SMILES notation for 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol?
The canonical SMILES for 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol is Cc1ccc(-c2ccc(O)cc2)n1-c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol?
The InChIKey is ZYKZBGLMFDDZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-21-10-19-27(23-11-15-25(29)16-12-23)28(21)24-13-17-26(18-14-24)30-20-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-19,29H,5-6,9,20H2,1H3.
What are the key properties of 4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol?
4-[5-methyl-1-[4-(4-phenylbutoxy)phenyl]pyrrol-2-yl]phenol has a molecular weight of 397.52 g/mol, XLogP of 6.56, 8 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-phenylbutoxy)phenyl]pyrrol-2-yl]phenol is sourced from PubChem (CID 22387419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).