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

C21H18O5 — CID 12704802

IUPAC3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
SMILESCCOc1c(C2CC2c2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H18O5/c1-2-25-20-18(22)16-10-13(21(23)24)8-9-17(16)26-19(20)15-11-14(15)12-6-4-3-5-7-12/h3-10,14-15H,2,11H2,1H3,(H,23,24)
InChIKeyZQXKPKDDQHRZAC-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.16
Rot. Bonds5

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

3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid (PubChem CID 12704802) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
PubChem CID12704802
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
SMILESCCOc1c(C2CC2c2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H18O5/c1-2-25-20-18(22)16-10-13(21(23)24)8-9-17(16)26-19(20)15-11-14(15)12-6-4-3-5-7-12/h3-10,14-15H,2,11H2,1H3,(H,23,24)
InChIKeyZQXKPKDDQHRZAC-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid?
The IUPAC name of 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid (CID 12704802) is 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid.
What is the SMILES notation for 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid?
The canonical SMILES for 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid is CCOc1c(C2CC2c2ccccc2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid?
The InChIKey is ZQXKPKDDQHRZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-2-25-20-18(22)16-10-13(21(23)24)8-9-17(16)26-19(20)15-11-14(15)12-6-4-3-5-7-12/h3-10,14-15H,2,11H2,1H3,(H,23,24).
What are the key properties of 3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid?
3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 4.16, 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-phenylcyclopropyl)chromene-6-carboxylic acid is sourced from PubChem (CID 12704802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).