3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate

C21H18N2O3 — CID 47093977

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C21H18N2O3/c24-20(17-11-10-15-6-1-2-7-16(15)14-17)26-13-5-12-23-19-9-4-3-8-18(19)22-21(23)25/h1-4,6-11,14H,5,12-13H2,(H,22,25)
InChIKeyMCVSTEIIZUTFAQ-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.73
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate (PubChem CID 47093977) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
PubChem CID47093977
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C21H18N2O3/c24-20(17-11-10-15-6-1-2-7-16(15)14-17)26-13-5-12-23-19-9-4-3-8-18(19)22-21(23)25/h1-4,6-11,14H,5,12-13H2,(H,22,25)
InChIKeyMCVSTEIIZUTFAQ-UHFFFAOYSA-N
XLogP3.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate (CID 47093977) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate is O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2ccccc2c1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate?
The InChIKey is MCVSTEIIZUTFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(17-11-10-15-6-1-2-7-16(15)14-17)26-13-5-12-23-19-9-4-3-8-18(19)22-21(23)25/h1-4,6-11,14H,5,12-13H2,(H,22,25).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate is sourced from PubChem (CID 47093977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).