methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate

C21H16O6 — CID 7295531

IUPACmethyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C21H16O6/c1-12(21(23)24-2)25-14-7-8-18-15(10-14)16(11-20(22)27-18)19-9-13-5-3-4-6-17(13)26-19/h3-12H,1-2H3/t12-/m0/s1
InChIKeyMCIIEFAEEXKORM-LBPRGKRZSA-N
MW364.35 g/mol
LogP4.15
Rot. Bonds4

About methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate

methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate (PubChem CID 7295531) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate
PubChem CID7295531
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Namemethyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C21H16O6/c1-12(21(23)24-2)25-14-7-8-18-15(10-14)16(11-20(22)27-18)19-9-13-5-3-4-6-17(13)26-19/h3-12H,1-2H3/t12-/m0/s1
InChIKeyMCIIEFAEEXKORM-LBPRGKRZSA-N
XLogP4.15
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.15
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

methyl 2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate
CID 16803250
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
CID 906171
methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
CID 110275215
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
CID 7295507
4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)chromen-2-one
CID 7295592
methyl 2-[4-[4-(1-benzofuran-2-yl)phenyl]phenoxy]-2-phenylacetate
CID 11327979
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate (CID 7295531) is methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate is COC(=O)[C@H](C)Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1.
What is the InChIKey of methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate?
The InChIKey is MCIIEFAEEXKORM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16O6/c1-12(21(23)24-2)25-14-7-8-18-15(10-14)16(11-20(22)27-18)19-9-13-5-3-4-6-17(13)26-19/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate?
methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate has a molecular weight of 364.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate is sourced from PubChem (CID 7295531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).