(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one

C22H14Cl2O2 — CID 2259789

IUPAC(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
SMILESCc1ccc2cc(C3=C/C(=C\c4c(Cl)cccc4Cl)C(=O)O3)ccc2c1
InChIInChI=1S/C22H14Cl2O2/c1-13-5-6-15-10-16(8-7-14(15)9-13)21-12-17(22(25)26-21)11-18-19(23)3-2-4-20(18)24/h2-12H,1H3/b17-11+
InChIKeyXTFPHNRTBPOFFN-GZTJUZNOSA-N
MW381.26 g/mol
LogP6.44
Rot. Bonds2

About (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one

(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one (PubChem CID 2259789) has the molecular formula C22H14Cl2O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
PubChem CID2259789
Molecular FormulaC22H14Cl2O2
Molecular Weight381.26 g/mol
Exact Mass380.04
IUPAC Name(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
SMILESCc1ccc2cc(C3=C/C(=C\c4c(Cl)cccc4Cl)C(=O)O3)ccc2c1
InChIInChI=1S/C22H14Cl2O2/c1-13-5-6-15-10-16(8-7-14(15)9-13)21-12-17(22(25)26-21)11-18-19(23)3-2-4-20(18)24/h2-12H,1H3/b17-11+
InChIKeyXTFPHNRTBPOFFN-GZTJUZNOSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 56.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
The IUPAC name of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one (CID 2259789) is (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
The canonical SMILES for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one is Cc1ccc2cc(C3=C/C(=C\c4c(Cl)cccc4Cl)C(=O)O3)ccc2c1.
What is the InChIKey of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
The InChIKey is XTFPHNRTBPOFFN-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H14Cl2O2/c1-13-5-6-15-10-16(8-7-14(15)9-13)21-12-17(22(25)26-21)11-18-19(23)3-2-4-20(18)24/h2-12H,1H3/b17-11+.
What are the key properties of (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
(3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one has a molecular weight of 381.26 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one is sourced from PubChem (CID 2259789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).