propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate

C21H18O4 — CID 169333865

IUPACpropan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(-c3ccc(C=O)o3)cc2)cc1
InChIInChI=1S/C21H18O4/c1-14(2)24-21(23)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20-12-11-19(13-22)25-20/h3-14H,1-2H3
InChIKeyBEIFYOBICUJDMF-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.99
Rot. Bonds5

About propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate

propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate (PubChem CID 169333865) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate
PubChem CID169333865
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namepropan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(-c3ccc(C=O)o3)cc2)cc1
InChIInChI=1S/C21H18O4/c1-14(2)24-21(23)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20-12-11-19(13-22)25-20/h3-14H,1-2H3
InChIKeyBEIFYOBICUJDMF-UHFFFAOYSA-N
XLogP4.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(5-formylfuran-2-yl)benzoate
CID 17274103
propan-2-yl 4-chloro-3-(5-formylfuran-2-yl)benzoate
CID 169332455
propan-2-yl 3-chloro-4-(5-formylfuran-2-yl)benzoate
CID 94675113
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3120581
propan-2-yl 4-[5-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 1007579
propan-2-yl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1108403
propan-2-yl 4-(furan-2-yl)benzoate
CID 168528785
propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 16761326
propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007559
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
5-(4-ethylphenyl)furan-2-carbaldehyde;methanol
CID 142207596
4-(5-formylfuran-2-yl)benzenecarbothioamide
CID 169331842

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate (CID 169333865) is propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc(-c3ccc(C=O)o3)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate?
The InChIKey is BEIFYOBICUJDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-14(2)24-21(23)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20-12-11-19(13-22)25-20/h3-14H,1-2H3.
What are the key properties of propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate?
propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate has a molecular weight of 334.37 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate is sourced from PubChem (CID 169333865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).