2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C21H18O4 — CID 18098557

IUPAC2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESC=C(C)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C21H18O4/c1-13(2)12-24-21(23)17-11-7-10-16-18(22)14(3)19(25-20(16)17)15-8-5-4-6-9-15/h4-11H,1,12H2,2-3H3
InChIKeyOILMYGQCXHESSO-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.50
Rot. Bonds4

About 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 18098557) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID18098557
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESC=C(C)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C21H18O4/c1-13(2)12-24-21(23)17-11-7-10-16-18(22)14(3)19(25-20(16)17)15-8-5-4-6-9-15/h4-11H,1,12H2,2-3H3
InChIKeyOILMYGQCXHESSO-UHFFFAOYSA-N
XLogP4.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 18098557) is 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is C=C(C)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is OILMYGQCXHESSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-13(2)12-24-21(23)17-11-7-10-16-18(22)14(3)19(25-20(16)17)15-8-5-4-6-9-15/h4-11H,1,12H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 18098557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).