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

C24H26O6 — CID 3364539

IUPACbutan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCCC(C)OC(=O)C(C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIInChI=1S/C24H26O6/c1-6-16(4)28-24(26)17(5)29-18-7-8-20-21(12-18)27-13-22(23(20)25)30-19-10-14(2)9-15(3)11-19/h7-13,16-17H,6H2,1-5H3
InChIKeyFKSWYWNYTCUEEX-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.31
Rot. Bonds7

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

butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate (PubChem CID 3364539) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
PubChem CID3364539
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Namebutan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCCC(C)OC(=O)C(C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIInChI=1S/C24H26O6/c1-6-16(4)28-24(26)17(5)29-18-7-8-20-21(12-18)27-13-22(23(20)25)30-19-10-14(2)9-15(3)11-19/h7-13,16-17H,6H2,1-5H3
InChIKeyFKSWYWNYTCUEEX-UHFFFAOYSA-N
XLogP5.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 4574769
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate (CID 3364539) is butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate is CCC(C)OC(=O)C(C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1.
What is the InChIKey of butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is FKSWYWNYTCUEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-6-16(4)28-24(26)17(5)29-18-7-8-20-21(12-18)27-13-22(23(20)25)30-19-10-14(2)9-15(3)11-19/h7-13,16-17H,6H2,1-5H3.
What are the key properties of butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate?
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 410.47 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 3364539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).