methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate

C13H14O5 — CID 142029288

IUPACmethyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCCO)cccc2o1
InChIInChI=1S/C13H14O5/c1-16-13(15)12-8-9-10(17-7-3-6-14)4-2-5-11(9)18-12/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyMCTCBSRVAFDAJZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate

methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate (PubChem CID 142029288) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate
PubChem CID142029288
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCCO)cccc2o1
InChIInChI=1S/C13H14O5/c1-16-13(15)12-8-9-10(17-7-3-6-14)4-2-5-11(9)18-12/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyMCTCBSRVAFDAJZ-UHFFFAOYSA-N
XLogP1.98
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone
CID 142029220
methyl 4-methyl-1-benzofuran-2-carboxylate
CID 165463716
4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid
CID 142499875
1-(4-methoxy-1-benzofuran-2-yl)ethanone
CID 3042306
4-propan-2-yloxy-1-benzofuran-2-carboxylic acid
CID 68711544
methyl 4-chloro-5-methoxy-1-benzofuran-2-carboxylate
CID 14916652
1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233010
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047
4-[2,3-bis(4-hydroxybutoxy)phenoxy]butan-1-ol
CID 135239341
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
methyl 2-(3-aminooxypropoxy)-6-hydroxybenzoate
CID 141342760

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate (CID 142029288) is methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate is COC(=O)c1cc2c(OCCCO)cccc2o1.
What is the InChIKey of methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate?
The InChIKey is MCTCBSRVAFDAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-13(15)12-8-9-10(17-7-3-6-14)4-2-5-11(9)18-12/h2,4-5,8,14H,3,6-7H2,1H3.
What are the key properties of methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate?
methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142029288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).