[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate

C22H22O6 — CID 2791400

IUPAC[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)CC(C)(C)C)ccc3c2=O)cc1
InChIInChI=1S/C22H22O6/c1-22(2,3)12-20(23)28-16-9-10-17-18(11-16)26-13-19(21(17)24)27-15-7-5-14(25-4)6-8-15/h5-11,13H,12H2,1-4H3
InChIKeyTYKOGFDHPYUZLN-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.94
Rot. Bonds5

About [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate

[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate (PubChem CID 2791400) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
PubChem CID2791400
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)CC(C)(C)C)ccc3c2=O)cc1
InChIInChI=1S/C22H22O6/c1-22(2,3)12-20(23)28-16-9-10-17-18(11-16)26-13-19(21(17)24)27-15-7-5-14(25-4)6-8-15/h5-11,13H,12H2,1-4H3
InChIKeyTYKOGFDHPYUZLN-UHFFFAOYSA-N
XLogP4.94
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895
7-[(4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 1182864
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4226667

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate (CID 2791400) is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate is COc1ccc(Oc2coc3cc(OC(=O)CC(C)(C)C)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate?
The InChIKey is TYKOGFDHPYUZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-22(2,3)12-20(23)28-16-9-10-17-18(11-16)26-13-19(21(17)24)27-15-7-5-14(25-4)6-8-15/h5-11,13H,12H2,1-4H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate?
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate has a molecular weight of 382.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 2791400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).