(3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate

C17H16N2O3 — CID 86577029

IUPAC(3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate
SMILESO=C(OC(CCn1ccnc1)c1ccccc1)c1ccco1
InChIInChI=1S/C17H16N2O3/c20-17(16-7-4-12-21-16)22-15(14-5-2-1-3-6-14)8-10-19-11-9-18-13-19/h1-7,9,11-13,15H,8,10H2
InChIKeyQKOOWJYQYWNTLQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.46
Rot. Bonds6

About (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate

(3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate (PubChem CID 86577029) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate.

Molecular Properties

Compound Name(3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate
PubChem CID86577029
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate
SMILESO=C(OC(CCn1ccnc1)c1ccccc1)c1ccco1
InChIInChI=1S/C17H16N2O3/c20-17(16-7-4-12-21-16)22-15(14-5-2-1-3-6-14)8-10-19-11-9-18-13-19/h1-7,9,11-13,15H,8,10H2
InChIKeyQKOOWJYQYWNTLQ-UHFFFAOYSA-N
XLogP3.46
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate?
The IUPAC name of (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate (CID 86577029) is (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate.
What is the SMILES notation for (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate?
The canonical SMILES for (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate is O=C(OC(CCn1ccnc1)c1ccccc1)c1ccco1.
What is the InChIKey of (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate?
The InChIKey is QKOOWJYQYWNTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-17(16-7-4-12-21-16)22-15(14-5-2-1-3-6-14)8-10-19-11-9-18-13-19/h1-7,9,11-13,15H,8,10H2.
What are the key properties of (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate?
(3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imidazol-1-yl-1-phenylpropyl) furan-2-carboxylate is sourced from PubChem (CID 86577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).