ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate

C18H18N2O3 — CID 56998180

IUPACethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CC(=O)N1c2ccccc2NC1c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-23-17(22)12-16(21)20-15-11-7-6-10-14(15)19-18(20)13-8-4-3-5-9-13/h3-11,18-19H,2,12H2,1H3
InChIKeyLLQBVCNSYFJZBW-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds4

About ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate

ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate (PubChem CID 56998180) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate
PubChem CID56998180
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CC(=O)N1c2ccccc2NC1c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-23-17(22)12-16(21)20-15-11-7-6-10-14(15)19-18(20)13-8-4-3-5-9-13/h3-11,18-19H,2,12H2,1H3
InChIKeyLLQBVCNSYFJZBW-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate (CID 56998180) is ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate is CCOC(=O)CC(=O)N1c2ccccc2NC1c1ccccc1.
What is the InChIKey of ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate?
The InChIKey is LLQBVCNSYFJZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-23-17(22)12-16(21)20-15-11-7-6-10-14(15)19-18(20)13-8-4-3-5-9-13/h3-11,18-19H,2,12H2,1H3.
What are the key properties of ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate?
ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate has a molecular weight of 310.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 56998180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).