ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate

C21H20O6 — CID 57338476

IUPACethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cc(OC)cc(OC)c2)oc2ccccc2c1=O
InChIInChI=1S/C21H20O6/c1-4-26-19(22)12-17-20(23)16-7-5-6-8-18(16)27-21(17)13-9-14(24-2)11-15(10-13)25-3/h5-11H,4,12H2,1-3H3
InChIKeyKILRVPXWHKSSAV-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.58
Rot. Bonds6

About ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate

ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate (PubChem CID 57338476) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate
PubChem CID57338476
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Nameethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cc(OC)cc(OC)c2)oc2ccccc2c1=O
InChIInChI=1S/C21H20O6/c1-4-26-19(22)12-17-20(23)16-7-5-6-8-18(16)27-21(17)13-9-14(24-2)11-15(10-13)25-3/h5-11H,4,12H2,1-3H3
InChIKeyKILRVPXWHKSSAV-UHFFFAOYSA-N
XLogP3.58
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(2-methoxyphenyl)-4-oxochromen-3-yl]acetate
CID 139291625
2-(3,5-dimethoxyphenyl)-3-hydroxychromen-4-one
CID 66573994
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
CID 57338478
ethyl 2-(2-methyldibenzofuran-1-yl)acetate
CID 150461588
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230
ethyl 2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoate
CID 3374835
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate (CID 57338476) is ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate is CCOC(=O)Cc1c(-c2cc(OC)cc(OC)c2)oc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate?
The InChIKey is KILRVPXWHKSSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-4-26-19(22)12-17-20(23)16-7-5-6-8-18(16)27-21(17)13-9-14(24-2)11-15(10-13)25-3/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate?
ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate has a molecular weight of 368.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-dimethoxyphenyl)-4-oxochromen-3-yl]acetate is sourced from PubChem (CID 57338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).