4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol

C16H22ClNO2 — CID 123201143

IUPAC4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol
SMILESCCCCCCN1C(O)C=C(Cl)C1(O)c1ccccc1
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-8-11-18-15(19)12-14(17)16(18,20)13-9-6-5-7-10-13/h5-7,9-10,12,15,19-20H,2-4,8,11H2,1H3
InChIKeyQTJNBDMKYAELDK-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.17
Rot. Bonds6

About 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol

4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol (PubChem CID 123201143) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol.

Molecular Properties

Compound Name4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol
PubChem CID123201143
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol
SMILESCCCCCCN1C(O)C=C(Cl)C1(O)c1ccccc1
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-8-11-18-15(19)12-14(17)16(18,20)13-9-6-5-7-10-13/h5-7,9-10,12,15,19-20H,2-4,8,11H2,1H3
InChIKeyQTJNBDMKYAELDK-UHFFFAOYSA-N
XLogP3.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol?
The IUPAC name of 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol (CID 123201143) is 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol.
What is the SMILES notation for 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol?
The canonical SMILES for 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol is CCCCCCN1C(O)C=C(Cl)C1(O)c1ccccc1.
What is the InChIKey of 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol?
The InChIKey is QTJNBDMKYAELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-3-4-8-11-18-15(19)12-14(17)16(18,20)13-9-6-5-7-10-13/h5-7,9-10,12,15,19-20H,2-4,8,11H2,1H3.
What are the key properties of 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol?
4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol has a molecular weight of 295.81 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hexyl-5-phenyl-2H-pyrrole-2,5-diol is sourced from PubChem (CID 123201143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).