ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate

C22H22O6 — CID 1332926

IUPACethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C
InChIInChI=1S/C22H22O6/c1-5-26-22(24)14(3)27-19-11-10-17-18(12-20(23)28-21(17)13(19)2)15-6-8-16(25-4)9-7-15/h6-12,14H,5H2,1-4H3/t14-/m1/s1
InChIKeySJJGPPSZPUWRQA-CQSZACIVSA-N
MW382.41 g/mol
LogP4.11
Rot. Bonds6

About ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate

ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate (PubChem CID 1332926) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
PubChem CID1332926
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Nameethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C
InChIInChI=1S/C22H22O6/c1-5-26-22(24)14(3)27-19-11-10-17-18(12-20(23)28-21(17)13(19)2)15-6-8-16(25-4)9-7-15/h6-12,14H,5H2,1-4H3/t14-/m1/s1
InChIKeySJJGPPSZPUWRQA-CQSZACIVSA-N
XLogP4.11
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3834606
N-(2-methoxyethyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
CID 4967565
(1S,9R)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 93472997
(1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99980279
(1S,9R)-11-[(2S)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 93472996
4-(4-methoxyphenyl)-8-methyl-7-(3-phenylprop-2-enoxy)chromen-2-one
CID 2926955
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
CID 39377744
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 2034735
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate (CID 1332926) is ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C.
What is the InChIKey of ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is SJJGPPSZPUWRQA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22O6/c1-5-26-22(24)14(3)27-19-11-10-17-18(12-20(23)28-21(17)13(19)2)15-6-8-16(25-4)9-7-15/h6-12,14H,5H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate?
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 382.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 1332926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).