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

C21H22O7 — CID 22686076

IUPAC2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCCCOc1ccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)cc1OC
InChIInChI=1S/C21H22O7/c1-3-8-26-17-7-4-13(9-19(17)25-2)16-11-21(24)28-18-10-14(5-6-15(16)18)27-12-20(22)23/h4-7,9-10,16H,3,8,11-12H2,1-2H3,(H,22,23)
InChIKeyVCVMYEYZHOLKAS-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.39
Rot. Bonds8

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

2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 22686076) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID22686076
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCCCOc1ccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)cc1OC
InChIInChI=1S/C21H22O7/c1-3-8-26-17-7-4-13(9-19(17)25-2)16-11-21(24)28-18-10-14(5-6-15(16)18)27-12-20(22)23/h4-7,9-10,16H,3,8,11-12H2,1-2H3,(H,22,23)
InChIKeyVCVMYEYZHOLKAS-UHFFFAOYSA-N
XLogP3.39
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.39
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-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
(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
(4S)-4-(2,5-dipropoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one
CID 134834405
(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-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20990391
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
(8R)-8-[3-methoxy-4-(2-phenylethoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 99994988
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
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
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984977
2-[6-methoxy-3-(3-methoxy-4-propoxyphenyl)-5-propoxy-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 154383415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 22686076) is 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is CCCOc1ccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)cc1OC.
What is the InChIKey of 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is VCVMYEYZHOLKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-3-8-26-17-7-4-13(9-19(17)25-2)16-11-21(24)28-18-10-14(5-6-15(16)18)27-12-20(22)23/h4-7,9-10,16H,3,8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid has a molecular weight of 386.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 22686076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).