3-benzylpyren-1-ol

C23H16O — CID 174490060

IUPAC3-benzylpyren-1-ol
SMILESOc1cc(Cc2ccccc2)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C23H16O/c24-21-14-18(13-15-5-2-1-3-6-15)19-11-9-16-7-4-8-17-10-12-20(21)23(19)22(16)17/h1-12,14,24H,13H2
InChIKeyMPYYOIANYOOXFM-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.88
Rot. Bonds2

About 3-benzylpyren-1-ol

3-benzylpyren-1-ol (PubChem CID 174490060) has the molecular formula C23H16O and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-benzylpyren-1-ol.

Molecular Properties

Compound Name3-benzylpyren-1-ol
PubChem CID174490060
Molecular FormulaC23H16O
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name3-benzylpyren-1-ol
SMILESOc1cc(Cc2ccccc2)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C23H16O/c24-21-14-18(13-15-5-2-1-3-6-15)19-11-9-16-7-4-8-17-10-12-20(21)23(19)22(16)17/h1-12,14,24H,13H2
InChIKeyMPYYOIANYOOXFM-UHFFFAOYSA-N
XLogP5.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylpyren-1-ol?
The IUPAC name of 3-benzylpyren-1-ol (CID 174490060) is 3-benzylpyren-1-ol.
What is the SMILES notation for 3-benzylpyren-1-ol?
The canonical SMILES for 3-benzylpyren-1-ol is Oc1cc(Cc2ccccc2)c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 3-benzylpyren-1-ol?
The InChIKey is MPYYOIANYOOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O/c24-21-14-18(13-15-5-2-1-3-6-15)19-11-9-16-7-4-8-17-10-12-20(21)23(19)22(16)17/h1-12,14,24H,13H2.
What are the key properties of 3-benzylpyren-1-ol?
3-benzylpyren-1-ol has a molecular weight of 308.38 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpyren-1-ol is sourced from PubChem (CID 174490060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).