(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one

C31H20O2 — CID 11091173

IUPAC(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H20O2/c32-31-26(19-29-27-12-6-4-10-24(27)18-25-11-5-7-13-28(25)29)20-30(33-31)23-16-14-22(15-17-23)21-8-2-1-3-9-21/h1-20H/b26-19+
InChIKeyMEGRPEKIKXYLHA-LGUFXXKBSA-N
MW424.50 g/mol
LogP7.64
Rot. Bonds3

About (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one

(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one (PubChem CID 11091173) has the molecular formula C31H20O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
PubChem CID11091173
Molecular FormulaC31H20O2
Molecular Weight424.50 g/mol
Exact Mass424.15
IUPAC Name(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H20O2/c32-31-26(19-29-27-12-6-4-10-24(27)18-25-11-5-7-13-28(25)29)20-30(33-31)23-16-14-22(15-17-23)21-8-2-1-3-9-21/h1-20H/b26-19+
InChIKeyMEGRPEKIKXYLHA-LGUFXXKBSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 126057645
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenylfuran-2-one
CID 5394659
3-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-4-one
CID 172635246
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione
CID 72638480
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one
CID 11580746
(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-one
CID 762462
3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
The IUPAC name of (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one (CID 11091173) is (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1c2ccccc2cc2ccccc12.
What is the InChIKey of (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
The InChIKey is MEGRPEKIKXYLHA-LGUFXXKBSA-N. The full InChI is InChI=1S/C31H20O2/c32-31-26(19-29-27-12-6-4-10-24(27)18-25-11-5-7-13-28(25)29)20-30(33-31)23-16-14-22(15-17-23)21-8-2-1-3-9-21/h1-20H/b26-19+.
What are the key properties of (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one has a molecular weight of 424.50 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one is sourced from PubChem (CID 11091173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).