(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

C19H14N2O3 — CID 1487843

IUPAC(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(C[C@H]1OC(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H14N2O3/c22-17(11-18-15-3-1-2-4-16(15)19(23)24-18)13-5-7-14(8-6-13)21-10-9-20-12-21/h1-10,12,18H,11H2/t18-/m1/s1
InChIKeyHLWOWIHNAUCDDA-GOSISDBHSA-N
MW318.33 g/mol
LogP3.36
Rot. Bonds4

About (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 1487843) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID1487843
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(C[C@H]1OC(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H14N2O3/c22-17(11-18-15-3-1-2-4-16(15)19(23)24-18)13-5-7-14(8-6-13)21-10-9-20-12-21/h1-10,12,18H,11H2/t18-/m1/s1
InChIKeyHLWOWIHNAUCDDA-GOSISDBHSA-N
XLogP3.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 1487843) is (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is O=C(C[C@H]1OC(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is HLWOWIHNAUCDDA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-17(11-18-15-3-1-2-4-16(15)19(23)24-18)13-5-7-14(8-6-13)21-10-9-20-12-21/h1-10,12,18H,11H2/t18-/m1/s1.
What are the key properties of (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 318.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 1487843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).