methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate

C16H16O5 — CID 3063113

IUPACmethyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(Oc2ccc(C=O)o2)cc1
InChIInChI=1S/C16H16O5/c1-3-14(16(18)19-2)11-4-6-12(7-5-11)20-15-9-8-13(10-17)21-15/h4-10,14H,3H2,1-2H3
InChIKeyQYGOQSBIMXVAAX-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate

methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate (PubChem CID 3063113) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate
PubChem CID3063113
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(Oc2ccc(C=O)o2)cc1
InChIInChI=1S/C16H16O5/c1-3-14(16(18)19-2)11-4-6-12(7-5-11)20-15-9-8-13(10-17)21-15/h4-10,14H,3H2,1-2H3
InChIKeyQYGOQSBIMXVAAX-UHFFFAOYSA-N
XLogP3.55
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate?
The IUPAC name of methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate (CID 3063113) is methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate.
What is the SMILES notation for methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate?
The canonical SMILES for methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate is CCC(C(=O)OC)c1ccc(Oc2ccc(C=O)o2)cc1.
What is the InChIKey of methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate?
The InChIKey is QYGOQSBIMXVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-14(16(18)19-2)11-4-6-12(7-5-11)20-15-9-8-13(10-17)21-15/h4-10,14H,3H2,1-2H3.
What are the key properties of methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate?
methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate has a molecular weight of 288.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-formylfuran-2-yl)oxyphenyl]butanoate is sourced from PubChem (CID 3063113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).