methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C18H18O5 — CID 7094160

IUPACmethyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](c1ccccc1OC)C2
InChIInChI=1S/C18H18O5/c1-10-16-13(19)8-11(12-6-4-5-7-14(12)21-2)9-15(16)23-17(10)18(20)22-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeySGDAZRUGVPXFCB-LLVKDONJSA-N
MW314.34 g/mol
LogP3.30
Rot. Bonds3

About methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 7094160) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID7094160
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namemethyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](c1ccccc1OC)C2
InChIInChI=1S/C18H18O5/c1-10-16-13(19)8-11(12-6-4-5-7-14(12)21-2)9-15(16)23-17(10)18(20)22-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeySGDAZRUGVPXFCB-LLVKDONJSA-N
XLogP3.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4838055
methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 7094288
(7R)-7-(2-methoxyphenyl)-4-methyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 28629818
(4R)-4-(2-methoxyphenyl)oxolan-2-one
CID 125041277
(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29156655
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325369
methyl (4S,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073780
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033841
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4525866
(4R)-4-(2-methoxyphenyl)oxan-2-one
CID 102162609
N'-[2-(2-methoxyphenyl)acetyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 86832430
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584395

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 7094160) is methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is COC(=O)c1oc2c(c1C)C(=O)C[C@@H](c1ccccc1OC)C2.
What is the InChIKey of methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is SGDAZRUGVPXFCB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18O5/c1-10-16-13(19)8-11(12-6-4-5-7-14(12)21-2)9-15(16)23-17(10)18(20)22-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7094160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).