3-pyren-1-yl-3H-2-benzofuran-1-one

C24H14O2 — CID 135030435

IUPAC3-pyren-1-yl-3H-2-benzofuran-1-one
SMILESO=C1OC(c2ccc3ccc4cccc5ccc2c3c45)c2ccccc21
InChIInChI=1S/C24H14O2/c25-24-20-7-2-1-6-18(20)23(26-24)19-13-11-16-9-8-14-4-3-5-15-10-12-17(19)22(16)21(14)15/h1-13,23H
InChIKeyHDHLELSGZWLEQJ-UHFFFAOYSA-N
MW334.37 g/mol
LogP5.84
Rot. Bonds1

About 3-pyren-1-yl-3H-2-benzofuran-1-one

3-pyren-1-yl-3H-2-benzofuran-1-one (PubChem CID 135030435) has the molecular formula C24H14O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-pyren-1-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-pyren-1-yl-3H-2-benzofuran-1-one
PubChem CID135030435
Molecular FormulaC24H14O2
Molecular Weight334.37 g/mol
Exact Mass334.10
IUPAC Name3-pyren-1-yl-3H-2-benzofuran-1-one
SMILESO=C1OC(c2ccc3ccc4cccc5ccc2c3c45)c2ccccc21
InChIInChI=1S/C24H14O2/c25-24-20-7-2-1-6-18(20)23(26-24)19-13-11-16-9-8-14-4-3-5-15-10-12-17(19)22(16)21(14)15/h1-13,23H
InChIKeyHDHLELSGZWLEQJ-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 55.84
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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Related Compounds

(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
(4R)-4-hydroxy-3-oxatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaen-2-one
CID 92860879
(3S)-3-(1H-indol-3-yl)-3H-2-benzofuran-1-one
CID 36690022
3-(1-benzothiophen-2-yl)-3H-2-benzofuran-1-one
CID 12758158
3-(2,5-dihydroxyphenyl)-3H-2-benzofuran-1-one
CID 71442115
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
1,8-di(pyren-1-yl)pyrene
CID 58915622
(4R)-4-pyren-1-yl-1,3-oxazolidin-2-one
CID 171184795
[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol
CID 151673911
tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine
CID 139041794
3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one
CID 175547726
(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride
CID 171185446

Frequently Asked Questions

What is the IUPAC name of 3-pyren-1-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-pyren-1-yl-3H-2-benzofuran-1-one (CID 135030435) is 3-pyren-1-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-pyren-1-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-pyren-1-yl-3H-2-benzofuran-1-one is O=C1OC(c2ccc3ccc4cccc5ccc2c3c45)c2ccccc21.
What is the InChIKey of 3-pyren-1-yl-3H-2-benzofuran-1-one?
The InChIKey is HDHLELSGZWLEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2/c25-24-20-7-2-1-6-18(20)23(26-24)19-13-11-16-9-8-14-4-3-5-15-10-12-17(19)22(16)21(14)15/h1-13,23H.
What are the key properties of 3-pyren-1-yl-3H-2-benzofuran-1-one?
3-pyren-1-yl-3H-2-benzofuran-1-one has a molecular weight of 334.37 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyren-1-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 135030435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).