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

C21H18O4 — CID 12533697

IUPAC4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
SMILESCCCc1c(/C=C/c2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H18O4/c1-2-6-16-18(11-9-14-7-4-3-5-8-14)25-19-12-10-15(21(23)24)13-17(19)20(16)22/h3-5,7-13H,2,6H2,1H3,(H,23,24)/b11-9+
InChIKeyGTVQBMZOSFLWOO-PKNBQFBNSA-N
MW334.37 g/mol
LogP4.61
Rot. Bonds5

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

4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid (PubChem CID 12533697) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
PubChem CID12533697
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
SMILESCCCc1c(/C=C/c2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H18O4/c1-2-6-16-18(11-9-14-7-4-3-5-8-14)25-19-12-10-15(21(23)24)13-17(19)20(16)22/h3-5,7-13H,2,6H2,1H3,(H,23,24)/b11-9+
InChIKeyGTVQBMZOSFLWOO-PKNBQFBNSA-N
XLogP4.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid?
The IUPAC name of 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid (CID 12533697) is 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid is CCCc1c(/C=C/c2ccccc2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid?
The InChIKey is GTVQBMZOSFLWOO-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18O4/c1-2-6-16-18(11-9-14-7-4-3-5-8-14)25-19-12-10-15(21(23)24)13-17(19)20(16)22/h3-5,7-13H,2,6H2,1H3,(H,23,24)/b11-9+.
What are the key properties of 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid?
4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid is sourced from PubChem (CID 12533697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).