methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate

C25H20O7 — CID 124879200

IUPACmethyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c21
InChIInChI=1S/C25H20O7/c1-30-22(27)14-31-19-10-6-5-9-16(19)18-13-21(26)32-20-12-11-17(25(29)23(18)20)24(28)15-7-3-2-4-8-15/h2-12,18,29H,13-14H2,1H3/t18-/m0/s1
InChIKeyQOWICSNJSUKTKG-SFHVURJKSA-N
MW432.43 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate

methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate (PubChem CID 124879200) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate
PubChem CID124879200
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Namemethyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c21
InChIInChI=1S/C25H20O7/c1-30-22(27)14-31-19-10-6-5-9-16(19)18-13-21(26)32-20-12-11-17(25(29)23(18)20)24(28)15-7-3-2-4-8-15/h2-12,18,29H,13-14H2,1H3/t18-/m0/s1
InChIKeyQOWICSNJSUKTKG-SFHVURJKSA-N
XLogP3.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 124880025
methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
CID 97424210
methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
CID 97425235
methyl 2-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate
CID 127252706
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090
(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
CID 110206397
6-acetyl-4-(2,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 91636673
methyl 2-(2-benzoyl-3-hydroxyphenoxy)acetate
CID 10827050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate (CID 124879200) is methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate is COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c21.
What is the InChIKey of methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate?
The InChIKey is QOWICSNJSUKTKG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20O7/c1-30-22(27)14-31-19-10-6-5-9-16(19)18-13-21(26)32-20-12-11-17(25(29)23(18)20)24(28)15-7-3-2-4-8-15/h2-12,18,29H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate?
methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate has a molecular weight of 432.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate is sourced from PubChem (CID 124879200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).