(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one

C22H14Cl2O2 — CID 2260079

IUPAC(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
SMILESCc1ccc2cc(C3=C/C(=C/c4ccc(Cl)cc4Cl)C(=O)O3)ccc2c1
InChIInChI=1S/C22H14Cl2O2/c1-13-2-3-15-9-17(5-4-14(15)8-13)21-11-18(22(25)26-21)10-16-6-7-19(23)12-20(16)24/h2-12H,1H3/b18-10-
InChIKeyCXEGVNNDXUEELS-ZDLGFXPLSA-N
MW381.26 g/mol
LogP6.44
Rot. Bonds2

About (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one

(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one (PubChem CID 2260079) has the molecular formula C22H14Cl2O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
PubChem CID2260079
Molecular FormulaC22H14Cl2O2
Molecular Weight381.26 g/mol
Exact Mass380.04
IUPAC Name(3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
SMILESCc1ccc2cc(C3=C/C(=C/c4ccc(Cl)cc4Cl)C(=O)O3)ccc2c1
InChIInChI=1S/C22H14Cl2O2/c1-13-2-3-15-9-17(5-4-14(15)8-13)21-11-18(22(25)26-21)10-16-6-7-19(23)12-20(16)24/h2-12H,1H3/b18-10-
InChIKeyCXEGVNNDXUEELS-ZDLGFXPLSA-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 (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
The IUPAC name of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one (CID 2260079) is (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one.
What is the SMILES notation for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
The canonical SMILES for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one is Cc1ccc2cc(C3=C/C(=C/c4ccc(Cl)cc4Cl)C(=O)O3)ccc2c1.
What is the InChIKey of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
The InChIKey is CXEGVNNDXUEELS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H14Cl2O2/c1-13-2-3-15-9-17(5-4-14(15)8-13)21-11-18(22(25)26-21)10-16-6-7-19(23)12-20(16)24/h2-12H,1H3/b18-10-.
What are the key properties of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one?
(3Z)-3-[(2,4-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 (3Z)-3-[(2,4-dichlorophenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one is sourced from PubChem (CID 2260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).