6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol

C20H29NO2 — CID 57040685

IUPAC6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol
SMILESOCCCCc1cc(CCCCCC(O)c2ccccc2)c[nH]1
InChIInChI=1S/C20H29NO2/c22-14-8-7-12-19-15-17(16-21-19)9-3-1-6-13-20(23)18-10-4-2-5-11-18/h2,4-5,10-11,15-16,20-23H,1,3,6-9,12-14H2
InChIKeyDGBAMNPLMJTFTD-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.17
Rot. Bonds11

About 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol

6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol (PubChem CID 57040685) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol.

Molecular Properties

Compound Name6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol
PubChem CID57040685
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol
SMILESOCCCCc1cc(CCCCCC(O)c2ccccc2)c[nH]1
InChIInChI=1S/C20H29NO2/c22-14-8-7-12-19-15-17(16-21-19)9-3-1-6-13-20(23)18-10-4-2-5-11-18/h2,4-5,10-11,15-16,20-23H,1,3,6-9,12-14H2
InChIKeyDGBAMNPLMJTFTD-UHFFFAOYSA-N
XLogP4.17
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldecane-1,10-diol
CID 15255187
1-phenylpropane-1,3-diol
CID 572059
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
6-chloro-1-phenylhexan-1-ol
CID 10398289
(1R)-1-phenyloctan-1-ol
CID 12794259
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
phenylmethanol;1-phenylpentan-1-ol
CID 160862998
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
5-bromo-1-phenylpentan-1-ol
CID 121216668
5-chloro-1-phenylpentan-1-ol
CID 14449235
15-phenylpentadecane-1,1-diol
CID 139927269
5-(3-phenylphenyl)pentan-1-ol
CID 57054310

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol?
The IUPAC name of 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol (CID 57040685) is 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol.
What is the SMILES notation for 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol?
The canonical SMILES for 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol is OCCCCc1cc(CCCCCC(O)c2ccccc2)c[nH]1.
What is the InChIKey of 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol?
The InChIKey is DGBAMNPLMJTFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c22-14-8-7-12-19-15-17(16-21-19)9-3-1-6-13-20(23)18-10-4-2-5-11-18/h2,4-5,10-11,15-16,20-23H,1,3,6-9,12-14H2.
What are the key properties of 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol?
6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol has a molecular weight of 315.46 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-hydroxybutyl)-1H-pyrrol-3-yl]-1-phenylhexan-1-ol is sourced from PubChem (CID 57040685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).