methyl 5-(4-cyanophenyl)furan-3-carboxylate

C13H9NO3 — CID 90487672

IUPACmethyl 5-(4-cyanophenyl)furan-3-carboxylate
SMILESCOC(=O)c1coc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C13H9NO3/c1-16-13(15)11-6-12(17-8-11)10-4-2-9(7-14)3-5-10/h2-6,8H,1H3
InChIKeySFGLFUCEXGOTDC-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.60
Rot. Bonds2

About methyl 5-(4-cyanophenyl)furan-3-carboxylate

methyl 5-(4-cyanophenyl)furan-3-carboxylate (PubChem CID 90487672) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyanophenyl)furan-3-carboxylate
PubChem CID90487672
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Namemethyl 5-(4-cyanophenyl)furan-3-carboxylate
SMILESCOC(=O)c1coc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C13H9NO3/c1-16-13(15)11-6-12(17-8-11)10-4-2-9(7-14)3-5-10/h2-6,8H,1H3
InChIKeySFGLFUCEXGOTDC-UHFFFAOYSA-N
XLogP2.60
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-phenylfuran-3-carboxylate
CID 10130413
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997
methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
CID 11149502
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58407245
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
CID 107788621
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 1034299

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)furan-3-carboxylate?
The IUPAC name of methyl 5-(4-cyanophenyl)furan-3-carboxylate (CID 90487672) is methyl 5-(4-cyanophenyl)furan-3-carboxylate.
What is the SMILES notation for methyl 5-(4-cyanophenyl)furan-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyanophenyl)furan-3-carboxylate is COC(=O)c1coc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of methyl 5-(4-cyanophenyl)furan-3-carboxylate?
The InChIKey is SFGLFUCEXGOTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-16-13(15)11-6-12(17-8-11)10-4-2-9(7-14)3-5-10/h2-6,8H,1H3.
What are the key properties of methyl 5-(4-cyanophenyl)furan-3-carboxylate?
methyl 5-(4-cyanophenyl)furan-3-carboxylate has a molecular weight of 227.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyanophenyl)furan-3-carboxylate is sourced from PubChem (CID 90487672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).