butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate

C23H24O6 — CID 4574769

IUPACbutan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCCc1ccc(Oc2coc3cc(OCC(=O)OC(C)CC)ccc3c2=O)cc1
InChIInChI=1S/C23H24O6/c1-4-15(3)28-22(24)14-26-18-10-11-19-20(12-18)27-13-21(23(19)25)29-17-8-6-16(5-2)7-9-17/h6-13,15H,4-5,14H2,1-3H3
InChIKeyCYOMZJASBKDVDA-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.87
Rot. Bonds8

About butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate

butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate (PubChem CID 4574769) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebutan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
PubChem CID4574769
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Namebutan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCCc1ccc(Oc2coc3cc(OCC(=O)OC(C)CC)ccc3c2=O)cc1
InChIInChI=1S/C23H24O6/c1-4-15(3)28-22(24)14-26-18-10-11-19-20(12-18)27-13-21(23(19)25)29-17-8-6-16(5-2)7-9-17/h6-13,15H,4-5,14H2,1-3H3
InChIKeyCYOMZJASBKDVDA-UHFFFAOYSA-N
XLogP4.87
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
5-[[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138904
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2017265
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
CID 2000754
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate (CID 4574769) is butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate is CCc1ccc(Oc2coc3cc(OCC(=O)OC(C)CC)ccc3c2=O)cc1.
What is the InChIKey of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is CYOMZJASBKDVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-15(3)28-22(24)14-26-18-10-11-19-20(12-18)27-13-21(23(19)25)29-17-8-6-16(5-2)7-9-17/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate?
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 396.44 g/mol, XLogP of 4.87, 8 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-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 4574769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).