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

C21H22O6 — CID 22688080

IUPAC2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid
SMILESCOc1ccc(C2CC(=O)Oc3cc(OC(C(=O)O)C(C)C)ccc32)cc1
InChIInChI=1S/C21H22O6/c1-12(2)20(21(23)24)26-15-8-9-16-17(11-19(22)27-18(16)10-15)13-4-6-14(25-3)7-5-13/h4-10,12,17,20H,11H2,1-3H3,(H,23,24)
InChIKeyGOAGKFTYVUXDLF-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.62
Rot. Bonds6

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

2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid (PubChem CID 22688080) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid
PubChem CID22688080
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid
SMILESCOc1ccc(C2CC(=O)Oc3cc(OC(C(=O)O)C(C)C)ccc32)cc1
InChIInChI=1S/C21H22O6/c1-12(2)20(21(23)24)26-15-8-9-16-17(11-19(22)27-18(16)10-15)13-4-6-14(25-3)7-5-13/h4-10,12,17,20H,11H2,1-3H3,(H,23,24)
InChIKeyGOAGKFTYVUXDLF-UHFFFAOYSA-N
XLogP3.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 101014337
6-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 44601497
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318
(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540146
(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-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
(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
5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 11460348
2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 22686076
7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 78101646
7-hydroxy-4-(4-methoxyphenyl)-5-methyl-3,4-dihydrochromen-2-one
CID 102427491
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid (CID 22688080) is 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid is COc1ccc(C2CC(=O)Oc3cc(OC(C(=O)O)C(C)C)ccc32)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid?
The InChIKey is GOAGKFTYVUXDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-12(2)20(21(23)24)26-15-8-9-16-17(11-19(22)27-18(16)10-15)13-4-6-14(25-3)7-5-13/h4-10,12,17,20H,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid?
2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid is sourced from PubChem (CID 22688080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).