(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one

C30H24O3 — CID 126059912

IUPAC(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C(=O)O2)cc1C
InChIInChI=1S/C30H24O3/c1-20-12-13-24(16-21(20)2)29-18-25(30(31)33-29)17-27-26-11-7-6-10-23(26)14-15-28(27)32-19-22-8-4-3-5-9-22/h3-18H,19H2,1-2H3/b25-17+
InChIKeyYXZWWERTGAIAKK-KOEQRZSOSA-N
MW432.52 g/mol
LogP7.02
Rot. Bonds5

About (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one

(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one (PubChem CID 126059912) has the molecular formula C30H24O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one
PubChem CID126059912
Molecular FormulaC30H24O3
Molecular Weight432.52 g/mol
Exact Mass432.17
IUPAC Name(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C(=O)O2)cc1C
InChIInChI=1S/C30H24O3/c1-20-12-13-24(16-21(20)2)29-18-25(30(31)33-29)17-27-26-11-7-6-10-23(26)14-15-28(27)32-19-22-8-4-3-5-9-22/h3-18H,19H2,1-2H3/b25-17+
InChIKeyYXZWWERTGAIAKK-KOEQRZSOSA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 126057645
(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 126062019
(3E)-3-[(2-methoxynaphthalen-1-yl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
CID 2260460
(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
CID 6063070
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3127564
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 11091173
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
(3Z)-5-(4-fluorophenyl)-3-[(2-phenylmethoxyphenyl)methylidene]furan-2-one
CID 45375711
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
CID 6313006
(5E)-3-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665263
5-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 5140371
methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one (CID 126059912) is (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one is Cc1ccc(C2=C/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C(=O)O2)cc1C.
What is the InChIKey of (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one?
The InChIKey is YXZWWERTGAIAKK-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H24O3/c1-20-12-13-24(16-21(20)2)29-18-25(30(31)33-29)17-27-26-11-7-6-10-23(26)14-15-28(27)32-19-22-8-4-3-5-9-22/h3-18H,19H2,1-2H3/b25-17+.
What are the key properties of (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one?
(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one has a molecular weight of 432.52 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one is sourced from PubChem (CID 126059912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).