propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate

C22H22O7 — CID 1182863

IUPACpropan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCOc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)cc1
InChIInChI=1S/C22H22O7/c1-13(2)27-22(24)14(3)28-17-9-10-18-19(11-17)26-12-20(21(18)23)29-16-7-5-15(25-4)6-8-16/h5-14H,1-4H3/t14-/m0/s1
InChIKeyRVFYNLOAEFVUEP-AWEZNQCLSA-N
MW398.41 g/mol
LogP4.31
Rot. Bonds7

About propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate

propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate (PubChem CID 1182863) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
PubChem CID1182863
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Namepropan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCOc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)cc1
InChIInChI=1S/C22H22O7/c1-13(2)27-22(24)14(3)28-17-9-10-18-19(11-17)26-12-20(21(18)23)29-16-7-5-15(25-4)6-8-16/h5-14H,1-4H3/t14-/m0/s1
InChIKeyRVFYNLOAEFVUEP-AWEZNQCLSA-N
XLogP4.31
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
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
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
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
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate (CID 1182863) is propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate is COc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is RVFYNLOAEFVUEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22O7/c1-13(2)27-22(24)14(3)28-17-9-10-18-19(11-17)26-12-20(21(18)23)29-16-7-5-15(25-4)6-8-16/h5-14H,1-4H3/t14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate?
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 398.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 1182863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).