3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid

C21H18O5 — CID 54461888

IUPAC3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
SMILESCCOc1c(C=Cc2ccc(C)cc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H18O5/c1-3-25-20-18(10-8-14-6-4-13(2)5-7-14)26-17-11-9-15(21(23)24)12-16(17)19(20)22/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyXCEGYJRZCBHYQH-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.37
Rot. Bonds5

About 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid

3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid (PubChem CID 54461888) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
PubChem CID54461888
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
SMILESCCOc1c(C=Cc2ccc(C)cc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H18O5/c1-3-25-20-18(10-8-14-6-4-13(2)5-7-14)26-17-11-9-15(21(23)24)12-16(17)19(20)22/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyXCEGYJRZCBHYQH-UHFFFAOYSA-N
XLogP4.37
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54021243
4-oxo-2-(2-phenylethenyl)-3-propoxychromene-6-carboxylic acid
CID 54367638
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533707
3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54252007
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
CID 12533697
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533706
3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
CID 12704802
4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425809
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid
CID 22818875
methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate
CID 2120093

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid?
The IUPAC name of 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid (CID 54461888) is 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid is CCOc1c(C=Cc2ccc(C)cc2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid?
The InChIKey is XCEGYJRZCBHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-3-25-20-18(10-8-14-6-4-13(2)5-7-14)26-17-11-9-15(21(23)24)12-16(17)19(20)22/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid?
3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 54461888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).