2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate

C25H28O6 — CID 4109829

IUPAC2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate
SMILESCC(C)COC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3C(C)C)coc2c1
InChIInChI=1S/C25H28O6/c1-15(2)13-29-25(27)17(5)30-18-10-11-20-22(12-18)28-14-23(24(20)26)31-21-9-7-6-8-19(21)16(3)4/h6-12,14-17H,13H2,1-5H3
InChIKeyVDEAKOSWFITVDL-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.68
Rot. Bonds8

About 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate

2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate (PubChem CID 4109829) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate
PubChem CID4109829
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate
SMILESCC(C)COC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3C(C)C)coc2c1
InChIInChI=1S/C25H28O6/c1-15(2)13-29-25(27)17(5)30-18-10-11-20-22(12-18)28-14-23(24(20)26)31-21-9-7-6-8-19(21)16(3)4/h6-12,14-17H,13H2,1-5H3
InChIKeyVDEAKOSWFITVDL-UHFFFAOYSA-N
XLogP5.68
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2790895
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
2-ethoxyethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 3358856
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 20992793
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate?
The IUPAC name of 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate (CID 4109829) is 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate.
What is the SMILES notation for 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate?
The canonical SMILES for 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate is CC(C)COC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3C(C)C)coc2c1.
What is the InChIKey of 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate?
The InChIKey is VDEAKOSWFITVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-15(2)13-29-25(27)17(5)30-18-10-11-20-22(12-18)28-14-23(24(20)26)31-21-9-7-6-8-19(21)16(3)4/h6-12,14-17H,13H2,1-5H3.
What are the key properties of 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate?
2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate has a molecular weight of 424.49 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 4109829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).