[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate

C21H22O4 — CID 70138273

IUPAC[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)O2
InChIInChI=1S/C21H22O4/c1-13(22)24-16-9-10-19-17(11-16)18(23)12-20(25-19)14-5-7-15(8-6-14)21(2,3)4/h5-11,20H,12H2,1-4H3/t20-/m1/s1
InChIKeyTZDYKWKKXCBSAV-HXUWFJFHSA-N
MW338.40 g/mol
LogP4.62
Rot. Bonds2

About [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate

[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate (PubChem CID 70138273) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
PubChem CID70138273
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)O2
InChIInChI=1S/C21H22O4/c1-13(22)24-16-9-10-19-17(11-16)18(23)12-20(25-19)14-5-7-15(8-6-14)21(2,3)4/h5-11,20H,12H2,1-4H3/t20-/m1/s1
InChIKeyTZDYKWKKXCBSAV-HXUWFJFHSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
6-aminooxy-2-phenyl-2,3-dihydrochromen-4-one
CID 163678312
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801
[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051768
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2917176
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
N-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]butanamide
CID 8741427
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
6-methoxy-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114674030

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate?
The IUPAC name of [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate (CID 70138273) is [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate?
The canonical SMILES for [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)O2.
What is the InChIKey of [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate?
The InChIKey is TZDYKWKKXCBSAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22O4/c1-13(22)24-16-9-10-19-17(11-16)18(23)12-20(25-19)14-5-7-15(8-6-14)21(2,3)4/h5-11,20H,12H2,1-4H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate?
[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate has a molecular weight of 338.40 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 70138273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).