methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate

C21H20O7 — CID 984092

IUPACmethyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCCOc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC)ccc3c2=O)cc1
InChIInChI=1S/C21H20O7/c1-4-25-14-5-7-15(8-6-14)28-19-12-26-18-11-16(9-10-17(18)20(19)22)27-13(2)21(23)24-3/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeySXNLYVNWVLXCQE-ZDUSSCGKSA-N
MW384.38 g/mol
LogP3.92
Rot. Bonds7

About methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate

methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate (PubChem CID 984092) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
PubChem CID984092
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Namemethyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCCOc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC)ccc3c2=O)cc1
InChIInChI=1S/C21H20O7/c1-4-25-14-5-7-15(8-6-14)28-19-12-26-18-11-16(9-10-17(18)20(19)22)27-13(2)21(23)24-3/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeySXNLYVNWVLXCQE-ZDUSSCGKSA-N
XLogP3.92
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
2-ethoxyethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 3358856
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate (CID 984092) is methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate is CCOc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC)ccc3c2=O)cc1.
What is the InChIKey of methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is SXNLYVNWVLXCQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20O7/c1-4-25-14-5-7-15(8-6-14)28-19-12-26-18-11-16(9-10-17(18)20(19)22)27-13(2)21(23)24-3/h5-13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 384.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 984092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).