(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C22H16Cl2O3 — CID 7972458

IUPAC(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1ccc(-c3cccc(Cl)c3Cl)o1)C2=O
InChIInChI=1S/C22H16Cl2O3/c1-26-15-7-9-17-13(11-15)5-6-14(22(17)25)12-16-8-10-20(27-16)18-3-2-4-19(23)21(18)24/h2-4,7-12H,5-6H2,1H3/b14-12+
InChIKeySBYCODSSYOQXJS-WYMLVPIESA-N
MW399.27 g/mol
LogP6.47
Rot. Bonds3

About (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 7972458) has the molecular formula C22H16Cl2O3 and a molecular weight of 399.27 g/mol. Its IUPAC name is (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID7972458
Molecular FormulaC22H16Cl2O3
Molecular Weight399.27 g/mol
Exact Mass398.05
IUPAC Name(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1ccc(-c3cccc(Cl)c3Cl)o1)C2=O
InChIInChI=1S/C22H16Cl2O3/c1-26-15-7-9-17-13(11-15)5-6-14(22(17)25)12-16-8-10-20(27-16)18-3-2-4-19(23)21(18)24/h2-4,7-12H,5-6H2,1H3/b14-12+
InChIKeySBYCODSSYOQXJS-WYMLVPIESA-N
XLogP6.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 7972458) is (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1ccc(-c3cccc(Cl)c3Cl)o1)C2=O.
What is the InChIKey of (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is SBYCODSSYOQXJS-WYMLVPIESA-N. The full InChI is InChI=1S/C22H16Cl2O3/c1-26-15-7-9-17-13(11-15)5-6-14(22(17)25)12-16-8-10-20(27-16)18-3-2-4-19(23)21(18)24/h2-4,7-12H,5-6H2,1H3/b14-12+.
What are the key properties of (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 399.27 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 7972458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).