(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione

C20H22O5 — CID 46201850

IUPAC(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione
SMILESCOc1cc(/C=C2\CC3=C(CC(C)(C)CC3=O)OC2=O)cc(OC)c1
InChIInChI=1S/C20H22O5/c1-20(2)10-17(21)16-8-13(19(22)25-18(16)11-20)5-12-6-14(23-3)9-15(7-12)24-4/h5-7,9H,8,10-11H2,1-4H3/b13-5+
InChIKeyCKXQVVMYVDYQPY-WLRTZDKTSA-N
MW342.39 g/mol
LogP3.68
Rot. Bonds3

About (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione

(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione (PubChem CID 46201850) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione
PubChem CID46201850
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione
SMILESCOc1cc(/C=C2\CC3=C(CC(C)(C)CC3=O)OC2=O)cc(OC)c1
InChIInChI=1S/C20H22O5/c1-20(2)10-17(21)16-8-13(19(22)25-18(16)11-20)5-12-6-14(23-3)9-15(7-12)24-4/h5-7,9H,8,10-11H2,1-4H3/b13-5+
InChIKeyCKXQVVMYVDYQPY-WLRTZDKTSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione?
The IUPAC name of (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione (CID 46201850) is (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione.
What is the SMILES notation for (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione?
The canonical SMILES for (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione is COc1cc(/C=C2\CC3=C(CC(C)(C)CC3=O)OC2=O)cc(OC)c1.
What is the InChIKey of (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione?
The InChIKey is CKXQVVMYVDYQPY-WLRTZDKTSA-N. The full InChI is InChI=1S/C20H22O5/c1-20(2)10-17(21)16-8-13(19(22)25-18(16)11-20)5-12-6-14(23-3)9-15(7-12)24-4/h5-7,9H,8,10-11H2,1-4H3/b13-5+.
What are the key properties of (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione?
(3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione has a molecular weight of 342.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dimethoxyphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-chromene-2,5-dione is sourced from PubChem (CID 46201850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).