methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate

C17H12O4 — CID 169335441

IUPACmethyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1-c1ccc(C=O)o1
InChIInChI=1S/C17H12O4/c1-20-17(19)14-8-6-11-4-2-3-5-13(11)16(14)15-9-7-12(10-18)21-15/h2-10H,1H3
InChIKeyCHPAOVBHEUUZFJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.70
Rot. Bonds3

About methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate

methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate (PubChem CID 169335441) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate
PubChem CID169335441
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Namemethyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1-c1ccc(C=O)o1
InChIInChI=1S/C17H12O4/c1-20-17(19)14-8-6-11-4-2-3-5-13(11)16(14)15-9-7-12(10-18)21-15/h2-10H,1H3
InChIKeyCHPAOVBHEUUZFJ-UHFFFAOYSA-N
XLogP3.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate (CID 169335441) is methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate is COC(=O)c1ccc2ccccc2c1-c1ccc(C=O)o1.
What is the InChIKey of methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate?
The InChIKey is CHPAOVBHEUUZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-20-17(19)14-8-6-11-4-2-3-5-13(11)16(14)15-9-7-12(10-18)21-15/h2-10H,1H3.
What are the key properties of methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate?
methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 169335441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).