[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate

C20H20O7 — CID 11530842

IUPAC[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(OC)c2c(c1)OC(=O)CC2c1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C20H20O7/c1-11(21)26-16-7-12(5-6-15(16)24-3)14-10-19(22)27-18-9-13(23-2)8-17(25-4)20(14)18/h5-9,14H,10H2,1-4H3
InChIKeyKXBIBQBPKKJADQ-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.08
Rot. Bonds5

About [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate

[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate (PubChem CID 11530842) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
PubChem CID11530842
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(OC)c2c(c1)OC(=O)CC2c1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C20H20O7/c1-11(21)26-16-7-12(5-6-15(16)24-3)14-10-19(22)27-18-9-13(23-2)8-17(25-4)20(14)18/h5-9,14H,10H2,1-4H3
InChIKeyKXBIBQBPKKJADQ-UHFFFAOYSA-N
XLogP3.08
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540146
(4S)-5,7-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540112
(4R)-4-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one;(4R)-4-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4R)-4-(4-hydroxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one;(4S)-4-(4-hydroxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one
CID 159529781
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318
4-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-3,4-dihydrochromen-2-one
CID 102564866
4-(3,4-dimethoxyphenyl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 71754880
(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 121484594
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 99998666
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 102564540
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
CID 91638420
2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one
CID 10872101

Frequently Asked Questions

What is the IUPAC name of [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate (CID 11530842) is [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate is COc1cc(OC)c2c(c1)OC(=O)CC2c1ccc(OC)c(OC(C)=O)c1.
What is the InChIKey of [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate?
The InChIKey is KXBIBQBPKKJADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-11(21)26-16-7-12(5-6-15(16)24-3)14-10-19(22)27-18-9-13(23-2)8-17(25-4)20(14)18/h5-9,14H,10H2,1-4H3.
What are the key properties of [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate?
[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate has a molecular weight of 372.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 11530842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).