methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate

C12H14O4 — CID 170986401

IUPACmethyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate
SMILESCOC(=O)CCc1cccc2c1C(O)OC2
InChIInChI=1S/C12H14O4/c1-15-10(13)6-5-8-3-2-4-9-7-16-12(14)11(8)9/h2-4,12,14H,5-7H2,1H3
InChIKeyPQJWUOSZJYJFGM-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.31
Rot. Bonds3

About methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate

methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate (PubChem CID 170986401) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate
PubChem CID170986401
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate
SMILESCOC(=O)CCc1cccc2c1C(O)OC2
InChIInChI=1S/C12H14O4/c1-15-10(13)6-5-8-3-2-4-9-7-16-12(14)11(8)9/h2-4,12,14H,5-7H2,1H3
InChIKeyPQJWUOSZJYJFGM-UHFFFAOYSA-N
XLogP1.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 5-(2-amino-2,3-dihydro-1H-inden-4-yl)pentanoate
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methyl 3-(2-cyclopropyl-4-fluoro-3-methoxyphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate (CID 170986401) is methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate is COC(=O)CCc1cccc2c1C(O)OC2.
What is the InChIKey of methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate?
The InChIKey is PQJWUOSZJYJFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-10(13)6-5-8-3-2-4-9-7-16-12(14)11(8)9/h2-4,12,14H,5-7H2,1H3.
What are the key properties of methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate?
methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate has a molecular weight of 222.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate is sourced from PubChem (CID 170986401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).