phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate

C18H14N2O3 — CID 135407194

IUPACphenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate
SMILESO=C(Oc1ccccc1)C1=C(O)CCn2c1nc1ccccc12
InChIInChI=1S/C18H14N2O3/c21-15-10-11-20-14-9-5-4-8-13(14)19-17(20)16(15)18(22)23-12-6-2-1-3-7-12/h1-9,21H,10-11H2
InChIKeyCVLLLQKWCDRVBO-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.31
Rot. Bonds2

About phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate

phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate (PubChem CID 135407194) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate
PubChem CID135407194
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namephenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate
SMILESO=C(Oc1ccccc1)C1=C(O)CCn2c1nc1ccccc12
InChIInChI=1S/C18H14N2O3/c21-15-10-11-20-14-9-5-4-8-13(14)19-17(20)16(15)18(22)23-12-6-2-1-3-7-12/h1-9,21H,10-11H2
InChIKeyCVLLLQKWCDRVBO-UHFFFAOYSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate?
The IUPAC name of phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate (CID 135407194) is phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate.
What is the SMILES notation for phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate?
The canonical SMILES for phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate is O=C(Oc1ccccc1)C1=C(O)CCn2c1nc1ccccc12.
What is the InChIKey of phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate?
The InChIKey is CVLLLQKWCDRVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-15-10-11-20-14-9-5-4-8-13(14)19-17(20)16(15)18(22)23-12-6-2-1-3-7-12/h1-9,21H,10-11H2.
What are the key properties of phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate?
phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxylate is sourced from PubChem (CID 135407194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).