(2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate

C17H14N2O3 — CID 71105130

IUPAC(2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate
SMILESCC(=O)c1ncc(COC(=O)c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C17H14N2O3/c1-11(20)16-18-9-15(19-16)10-22-17(21)14-7-6-12-4-2-3-5-13(12)8-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyTXWUVYOYQNHDJC-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.12
Rot. Bonds4

About (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate

(2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate (PubChem CID 71105130) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate
PubChem CID71105130
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate
SMILESCC(=O)c1ncc(COC(=O)c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C17H14N2O3/c1-11(20)16-18-9-15(19-16)10-22-17(21)14-7-6-12-4-2-3-5-13(12)8-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyTXWUVYOYQNHDJC-UHFFFAOYSA-N
XLogP3.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate?
The IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate (CID 71105130) is (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate.
What is the SMILES notation for (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate?
The canonical SMILES for (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate is CC(=O)c1ncc(COC(=O)c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate?
The InChIKey is TXWUVYOYQNHDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(20)16-18-9-15(19-16)10-22-17(21)14-7-6-12-4-2-3-5-13(12)8-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate?
(2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1H-imidazol-5-yl)methyl naphthalene-2-carboxylate is sourced from PubChem (CID 71105130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).