methyl 4-pyren-2-ylbenzoate

C24H16O2 — CID 90362607

IUPACmethyl 4-pyren-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C24H16O2/c1-26-24(25)18-9-5-15(6-10-18)21-13-19-11-7-16-3-2-4-17-8-12-20(14-21)23(19)22(16)17/h2-14H,1H3
InChIKeyRPUQOSFYGHTRHC-UHFFFAOYSA-N
MW336.39 g/mol
LogP6.04
Rot. Bonds2

About methyl 4-pyren-2-ylbenzoate

methyl 4-pyren-2-ylbenzoate (PubChem CID 90362607) has the molecular formula C24H16O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-pyren-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-pyren-2-ylbenzoate
PubChem CID90362607
Molecular FormulaC24H16O2
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-pyren-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C24H16O2/c1-26-24(25)18-9-5-15(6-10-18)21-13-19-11-7-16-3-2-4-17-8-12-20(14-21)23(19)22(16)17/h2-14H,1H3
InChIKeyRPUQOSFYGHTRHC-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4-pyren-2-ylbenzoate?
The IUPAC name of methyl 4-pyren-2-ylbenzoate (CID 90362607) is methyl 4-pyren-2-ylbenzoate.
What is the SMILES notation for methyl 4-pyren-2-ylbenzoate?
The canonical SMILES for methyl 4-pyren-2-ylbenzoate is COC(=O)c1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1.
What is the InChIKey of methyl 4-pyren-2-ylbenzoate?
The InChIKey is RPUQOSFYGHTRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2/c1-26-24(25)18-9-5-15(6-10-18)21-13-19-11-7-16-3-2-4-17-8-12-20(14-21)23(19)22(16)17/h2-14H,1H3.
What are the key properties of methyl 4-pyren-2-ylbenzoate?
methyl 4-pyren-2-ylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyren-2-ylbenzoate is sourced from PubChem (CID 90362607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).