(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one

C21H20O3 — CID 139074038

IUPAC(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one
SMILESC/C=C/c1cc(OC)c2c(c1)C(=O)/C(=C/c1ccc(C)cc1)CO2
InChIInChI=1S/C21H20O3/c1-4-5-16-11-18-20(22)17(10-15-8-6-14(2)7-9-15)13-24-21(18)19(12-16)23-3/h4-12H,13H2,1-3H3/b5-4+,17-10+
InChIKeyPLEUBEGBPFZXLJ-GHKDQAKYSA-N
MW320.39 g/mol
LogP4.70
Rot. Bonds3

About (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one

(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one (PubChem CID 139074038) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one.

Molecular Properties

Compound Name(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one
PubChem CID139074038
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one
SMILESC/C=C/c1cc(OC)c2c(c1)C(=O)/C(=C/c1ccc(C)cc1)CO2
InChIInChI=1S/C21H20O3/c1-4-5-16-11-18-20(22)17(10-15-8-6-14(2)7-9-15)13-24-21(18)19(12-16)23-3/h4-12H,13H2,1-3H3/b5-4+,17-10+
InChIKeyPLEUBEGBPFZXLJ-GHKDQAKYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.70
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 (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one?
The IUPAC name of (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one (CID 139074038) is (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one.
What is the SMILES notation for (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one?
The canonical SMILES for (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one is C/C=C/c1cc(OC)c2c(c1)C(=O)/C(=C/c1ccc(C)cc1)CO2.
What is the InChIKey of (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one?
The InChIKey is PLEUBEGBPFZXLJ-GHKDQAKYSA-N. The full InChI is InChI=1S/C21H20O3/c1-4-5-16-11-18-20(22)17(10-15-8-6-14(2)7-9-15)13-24-21(18)19(12-16)23-3/h4-12H,13H2,1-3H3/b5-4+,17-10+.
What are the key properties of (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one?
(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one has a molecular weight of 320.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one is sourced from PubChem (CID 139074038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).