(4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate

C21H20O4 — CID 7198812

IUPAC(4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate
SMILESCc1c(-c2ccccc2)c(=O)oc2ccc(OC(=O)C(C)(C)C)cc12
InChIInChI=1S/C21H20O4/c1-13-16-12-15(24-20(23)21(2,3)4)10-11-17(16)25-19(22)18(13)14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyCSKXYRUWSBOOCU-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.72
Rot. Bonds2

About (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate

(4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate (PubChem CID 7198812) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate
PubChem CID7198812
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate
SMILESCc1c(-c2ccccc2)c(=O)oc2ccc(OC(=O)C(C)(C)C)cc12
InChIInChI=1S/C21H20O4/c1-13-16-12-15(24-20(23)21(2,3)4)10-11-17(16)25-19(22)18(13)14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyCSKXYRUWSBOOCU-UHFFFAOYSA-N
XLogP4.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate (CID 7198812) is (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate is Cc1c(-c2ccccc2)c(=O)oc2ccc(OC(=O)C(C)(C)C)cc12.
What is the InChIKey of (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate?
The InChIKey is CSKXYRUWSBOOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-13-16-12-15(24-20(23)21(2,3)4)10-11-17(16)25-19(22)18(13)14-8-6-5-7-9-14/h5-12H,1-4H3.
What are the key properties of (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate?
(4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 7198812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).