(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one

C25H14O2 — CID 102198962

IUPAC(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc21
InChIInChI=1S/C25H14O2/c26-25-20-6-1-2-7-21(20)27-22(25)14-18-11-10-17-9-8-15-4-3-5-16-12-13-19(18)24(17)23(15)16/h1-14H/b22-14-
InChIKeyIKZRQTQMQYLNGB-HMAPJEAMSA-N
MW346.39 g/mol
LogP6.20
Rot. Bonds1

About (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one

(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one (PubChem CID 102198962) has the molecular formula C25H14O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one
PubChem CID102198962
Molecular FormulaC25H14O2
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Name(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc21
InChIInChI=1S/C25H14O2/c26-25-20-6-1-2-7-21(20)27-22(25)14-18-11-10-17-9-8-15-4-3-5-16-12-13-19(18)24(17)23(15)16/h1-14H/b22-14-
InChIKeyIKZRQTQMQYLNGB-HMAPJEAMSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5-chloro-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 18823473
CID 53380131
CID 53380131
2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
CID 138675407
(2Z)-6-methoxy-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 5378595
(2E)-2-[(4-aminophenyl)methylidene]-1-benzofuran-3-one
CID 177443194
(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 71453621
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
6-hydroxy-2-[(4-hydroxynaphthalen-1-yl)methylidene]-1-benzofuran-3-one
CID 175976907
(2Z)-2-[(5-chlorothiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 142733229
1,8-di(pyren-1-yl)pyrene
CID 58915622
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one (CID 102198962) is (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one is O=C1/C(=C/c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc21.
What is the InChIKey of (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is IKZRQTQMQYLNGB-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H14O2/c26-25-20-6-1-2-7-21(20)27-22(25)14-18-11-10-17-9-8-15-4-3-5-16-12-13-19(18)24(17)23(15)16/h1-14H/b22-14-.
What are the key properties of (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one?
(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 346.39 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 102198962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).