(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate

C20H18O5 — CID 12017762

IUPAC(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(O)c2c(=O)c(-c3ccccc3)coc2c1
InChIInChI=1S/C20H18O5/c1-20(2,3)19(23)25-13-9-15(21)17-16(10-13)24-11-14(18(17)22)12-7-5-4-6-8-12/h4-11,21H,1-3H3
InChIKeyYWABDXBMWCXDNY-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.12
Rot. Bonds2

About (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate

(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate (PubChem CID 12017762) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate
PubChem CID12017762
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(O)c2c(=O)c(-c3ccccc3)coc2c1
InChIInChI=1S/C20H18O5/c1-20(2,3)19(23)25-13-9-15(21)17-16(10-13)24-11-14(18(17)22)12-7-5-4-6-8-12/h4-11,21H,1-3H3
InChIKeyYWABDXBMWCXDNY-UHFFFAOYSA-N
XLogP4.12
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate?
The IUPAC name of (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate (CID 12017762) is (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(O)c2c(=O)c(-c3ccccc3)coc2c1.
What is the InChIKey of (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate?
The InChIKey is YWABDXBMWCXDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-20(2,3)19(23)25-13-9-15(21)17-16(10-13)24-11-14(18(17)22)12-7-5-4-6-8-12/h4-11,21H,1-3H3.
What are the key properties of (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate?
(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate has a molecular weight of 338.36 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 12017762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).