ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate

C21H20O5 — CID 57338478

IUPACethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
SMILESCCOC(=O)C(C)c1c(-c2ccc(OC)cc2)oc2ccccc2c1=O
InChIInChI=1S/C21H20O5/c1-4-25-21(23)13(2)18-19(22)16-7-5-6-8-17(16)26-20(18)14-9-11-15(24-3)12-10-14/h5-13H,4H2,1-3H3
InChIKeyBMBQISJWFWWRQX-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.14
Rot. Bonds5

About ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate

ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate (PubChem CID 57338478) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
PubChem CID57338478
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
SMILESCCOC(=O)C(C)c1c(-c2ccc(OC)cc2)oc2ccccc2c1=O
InChIInChI=1S/C21H20O5/c1-4-25-21(23)13(2)18-19(22)16-7-5-6-8-17(16)26-20(18)14-9-11-15(24-3)12-10-14/h5-13H,4H2,1-3H3
InChIKeyBMBQISJWFWWRQX-UHFFFAOYSA-N
XLogP4.14
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
2-(4-methoxyphenyl)-1-benzofuran-3-amine
CID 102535586
ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate
CID 57338476
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(2-phenylethyl)propanamide
CID 46303341
3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)butanamide
CID 46303370
1-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]pentan-3-one
CID 101462392
ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
CID 164686101
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
ethyl 2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoate
CID 3374835
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate (CID 57338478) is ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate is CCOC(=O)C(C)c1c(-c2ccc(OC)cc2)oc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate?
The InChIKey is BMBQISJWFWWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-25-21(23)13(2)18-19(22)16-7-5-6-8-17(16)26-20(18)14-9-11-15(24-3)12-10-14/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate?
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate has a molecular weight of 352.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate is sourced from PubChem (CID 57338478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).