3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid

C20H16O5 — CID 54021243

IUPAC3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
SMILESCCOc1c(C=Cc2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C20H16O5/c1-2-24-19-17(10-8-13-6-4-3-5-7-13)25-16-11-9-14(20(22)23)12-15(16)18(19)21/h3-12H,2H2,1H3,(H,22,23)
InChIKeyKZBNGBLGFKZUMO-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.06
Rot. Bonds5

About 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid

3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid (PubChem CID 54021243) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
PubChem CID54021243
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
SMILESCCOc1c(C=Cc2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C20H16O5/c1-2-24-19-17(10-8-13-6-4-3-5-7-13)25-16-11-9-14(20(22)23)12-15(16)18(19)21/h3-12H,2H2,1H3,(H,22,23)
InChIKeyKZBNGBLGFKZUMO-UHFFFAOYSA-N
XLogP4.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
CID 54461888
4-oxo-2-(2-phenylethenyl)-3-propoxychromene-6-carboxylic acid
CID 54367638
3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54252007
4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
CID 12533697
3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
CID 12704802
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533707
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533706
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
3-methyl-2-(2-phenylethenyl)chromen-4-one
CID 85448922
3-hydroxy-2-[(E)-2-phenylethenyl]chromen-4-one
CID 735040
2-(diethylamino)ethyl 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylate
CID 21313886
[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate
CID 164576280

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
The IUPAC name of 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid (CID 54021243) is 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid.
What is the SMILES notation for 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
The canonical SMILES for 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid is CCOc1c(C=Cc2ccccc2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
The InChIKey is KZBNGBLGFKZUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-2-24-19-17(10-8-13-6-4-3-5-7-13)25-16-11-9-14(20(22)23)12-15(16)18(19)21/h3-12H,2H2,1H3,(H,22,23).
What are the key properties of 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid is sourced from PubChem (CID 54021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).