2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid

C22H20O4 — CID 12533707

IUPAC2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
SMILESCCCc1c(/C=C/c2ccc(C)cc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H20O4/c1-3-4-17-19(11-9-15-7-5-14(2)6-8-15)26-20-12-10-16(22(24)25)13-18(20)21(17)23/h5-13H,3-4H2,1-2H3,(H,24,25)/b11-9+
InChIKeyZKVCNJQXLGXKLP-PKNBQFBNSA-N
MW348.40 g/mol
LogP4.92
Rot. Bonds5

About 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid

2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid (PubChem CID 12533707) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
PubChem CID12533707
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
SMILESCCCc1c(/C=C/c2ccc(C)cc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H20O4/c1-3-4-17-19(11-9-15-7-5-14(2)6-8-15)26-20-12-10-16(22(24)25)13-18(20)21(17)23/h5-13H,3-4H2,1-2H3,(H,24,25)/b11-9+
InChIKeyZKVCNJQXLGXKLP-PKNBQFBNSA-N
XLogP4.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid (CID 12533707) is 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid is CCCc1c(/C=C/c2ccc(C)cc2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
The InChIKey is ZKVCNJQXLGXKLP-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-4-17-19(11-9-15-7-5-14(2)6-8-15)26-20-12-10-16(22(24)25)13-18(20)21(17)23/h5-13H,3-4H2,1-2H3,(H,24,25)/b11-9+.
What are the key properties of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid is sourced from PubChem (CID 12533707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).