2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid

C20H20O7 — CID 20993736

IUPAC2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCCOc1ccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)cc1OC
InChIInChI=1S/C20H20O7/c1-3-25-16-7-4-12(8-18(16)24-2)15-10-20(23)27-17-9-13(5-6-14(15)17)26-11-19(21)22/h4-9,15H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyMLHYECOOXMRFMM-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.00
Rot. Bonds7

About 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid

2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 20993736) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID20993736
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCCOc1ccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)cc1OC
InChIInChI=1S/C20H20O7/c1-3-25-16-7-4-12(8-18(16)24-2)15-10-20(23)27-17-9-13(5-6-14(15)17)26-11-19(21)22/h4-9,15H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyMLHYECOOXMRFMM-UHFFFAOYSA-N
XLogP3.00
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 22686076
(4R)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 158798146
2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20987087
2-[2-methoxy-4-[(4S)-7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl]phenoxy]acetic acid
CID 97046144
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984977
2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20990391
4-(2-ethoxy-4-methoxyphenyl)-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984581
2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
CID 97046125
2-[4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
CID 71755285
(4R)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4R)-4-(4-hydroxyphenyl)-7-propoxy-3,4-dihydrochromen-2-one;(4S)-4-(4-hydroxyphenyl)-7-propoxy-3,4-dihydrochromen-2-one;(4R)-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 159625686
2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid
CID 22688080
(4S)-4-(2,5-dipropoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one
CID 134834405

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 20993736) is 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is CCOc1ccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)cc1OC.
What is the InChIKey of 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is MLHYECOOXMRFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-3-25-16-7-4-12(8-18(16)24-2)15-10-20(23)27-17-9-13(5-6-14(15)17)26-11-19(21)22/h4-9,15H,3,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid has a molecular weight of 372.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 20993736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).