2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one

C20H16O4 — CID 102001628

IUPAC2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one
SMILESCOc1oc2ccccc2c(=O)c1/C(=C/C(C)=O)c1ccccc1
InChIInChI=1S/C20H16O4/c1-13(21)12-16(14-8-4-3-5-9-14)18-19(22)15-10-6-7-11-17(15)24-20(18)23-2/h3-12H,1-2H3/b16-12+
InChIKeyMEIQZGIBWPZBIC-FOWTUZBSSA-N
MW320.34 g/mol
LogP3.82
Rot. Bonds4

About 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one

2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one (PubChem CID 102001628) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one.

Molecular Properties

Compound Name2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one
PubChem CID102001628
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one
SMILESCOc1oc2ccccc2c(=O)c1/C(=C/C(C)=O)c1ccccc1
InChIInChI=1S/C20H16O4/c1-13(21)12-16(14-8-4-3-5-9-14)18-19(22)15-10-6-7-11-17(15)24-20(18)23-2/h3-12H,1-2H3/b16-12+
InChIKeyMEIQZGIBWPZBIC-FOWTUZBSSA-N
XLogP3.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one
CID 90672193
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
3-methoxy-1-oxoisochromene-4-carboxylic acid
CID 19778205
3-acetyl-2-aminochromen-4-one
CID 23195665
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-methoxychromeno[4,3-c][1,2]oxazol-3-one
CID 2786154
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
1-ethenyl-4-methoxyxanthen-9-one
CID 11391100
4-oxo-2-phenylpent-2-enenitrile
CID 91279412
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
4-phenylpent-3-en-2-one
CID 594380

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one?
The IUPAC name of 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one (CID 102001628) is 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one.
What is the SMILES notation for 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one?
The canonical SMILES for 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one is COc1oc2ccccc2c(=O)c1/C(=C/C(C)=O)c1ccccc1.
What is the InChIKey of 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one?
The InChIKey is MEIQZGIBWPZBIC-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H16O4/c1-13(21)12-16(14-8-4-3-5-9-14)18-19(22)15-10-6-7-11-17(15)24-20(18)23-2/h3-12H,1-2H3/b16-12+.
What are the key properties of 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one?
2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one has a molecular weight of 320.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one is sourced from PubChem (CID 102001628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).