[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate

C21H20O5 — CID 1181157

IUPAC[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)c1
InChIInChI=1S/C21H20O5/c1-12(2)21(23)26-15-5-6-17-18(10-15)24-11-19(20(17)22)25-16-8-13(3)7-14(4)9-16/h5-12H,1-4H3
InChIKeyQYXBKHSZCLMTAG-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.76
Rot. Bonds4

About [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate (PubChem CID 1181157) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
PubChem CID1181157
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)c1
InChIInChI=1S/C21H20O5/c1-12(2)21(23)26-15-5-6-17-18(10-15)24-11-19(20(17)22)25-16-8-13(3)7-14(4)9-16/h5-12H,1-4H3
InChIKeyQYXBKHSZCLMTAG-UHFFFAOYSA-N
XLogP4.76
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082784
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5067900
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138884

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate (CID 1181157) is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate is Cc1cc(C)cc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)c1.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate?
The InChIKey is QYXBKHSZCLMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-12(2)21(23)26-15-5-6-17-18(10-15)24-11-19(20(17)22)25-16-8-13(3)7-14(4)9-16/h5-12H,1-4H3.
What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate?
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate has a molecular weight of 352.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate is sourced from PubChem (CID 1181157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).