methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate

C21H22O6 — CID 160696115

IUPACmethyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C)Cc2ccccc2O1.COC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C11H12O3.C10H10O3/c1-11(10(12)13-2)7-8-5-3-4-6-9(8)14-11;1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h3-6H,7H2,1-2H3;2-5,9H,6H2,1H3
InChIKeyRQACXIAZOIPXQK-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.72
Rot. Bonds2

About methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate

methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate (PubChem CID 160696115) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
PubChem CID160696115
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Namemethyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C)Cc2ccccc2O1.COC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C11H12O3.C10H10O3/c1-11(10(12)13-2)7-8-5-3-4-6-9(8)14-11;1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h3-6H,7H2,1-2H3;2-5,9H,6H2,1H3
InChIKeyRQACXIAZOIPXQK-UHFFFAOYSA-N
XLogP2.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate
CID 85460622
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 88990215
methyl 2-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoate
CID 30886866
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
CID 132502479
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
N-(4-ethoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089338

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate (CID 160696115) is methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate is COC(=O)C1(C)Cc2ccccc2O1.COC(=O)C1Cc2ccccc2O1.
What is the InChIKey of methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate?
The InChIKey is RQACXIAZOIPXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C10H10O3/c1-11(10(12)13-2)7-8-5-3-4-6-9(8)14-11;1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h3-6H,7H2,1-2H3;2-5,9H,6H2,1H3.
What are the key properties of methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate?
methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 160696115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).