4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol

C38H48N2O3 — CID 161417756

IUPAC4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
SMILESOCCCN1CCCC1.Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C19H23NO.C12H10O.C7H15NO/c1-2-7-17(8-3-1)18-9-11-19(12-10-18)21-16-6-15-20-13-4-5-14-20;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-7-3-6-8-4-1-2-5-8/h1-3,7-12H,4-6,13-16H2;1-9,13H;9H,1-7H2
InChIKeyVWHSLRPLNQTGEQ-UHFFFAOYSA-N
MW580.81 g/mol
LogP7.74
Rot. Bonds10

About 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol

4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 161417756) has the molecular formula C38H48N2O3 and a molecular weight of 580.81 g/mol. Its IUPAC name is 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
PubChem CID161417756
Molecular FormulaC38H48N2O3
Molecular Weight580.81 g/mol
Exact Mass580.37
IUPAC Name4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
SMILESOCCCN1CCCC1.Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C19H23NO.C12H10O.C7H15NO/c1-2-7-17(8-3-1)18-9-11-19(12-10-18)21-16-6-15-20-13-4-5-14-20;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-7-3-6-8-4-1-2-5-8/h1-3,7-12H,4-6,13-16H2;1-9,13H;9H,1-7H2
InChIKeyVWHSLRPLNQTGEQ-UHFFFAOYSA-N
XLogP7.74
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-[3-(4-chloro-3-phenylphenoxy)propyl]pyrrolidine
CID 91053394
5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentan-1-ol
CID 52937427
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
oxalic acid;1-[4-(4-phenylphenoxy)butyl]piperazine
CID 2943786
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322

Frequently Asked Questions

What is the IUPAC name of 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol (CID 161417756) is 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol is OCCCN1CCCC1.Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is VWHSLRPLNQTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C12H10O.C7H15NO/c1-2-7-17(8-3-1)18-9-11-19(12-10-18)21-16-6-15-20-13-4-5-14-20;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-7-3-6-8-4-1-2-5-8/h1-3,7-12H,4-6,13-16H2;1-9,13H;9H,1-7H2.
What are the key properties of 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 580.81 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 161417756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).