ethyl 2-benzhydryloxy-2-cyanoacetate

C18H17NO3 — CID 24975162

IUPACethyl 2-benzhydryloxy-2-cyanoacetate
SMILESCCOC(=O)C(C#N)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-21-18(20)16(13-19)22-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3
InChIKeyHHHNTKSCVQMLTG-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.25
Rot. Bonds6

About ethyl 2-benzhydryloxy-2-cyanoacetate

ethyl 2-benzhydryloxy-2-cyanoacetate (PubChem CID 24975162) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-benzhydryloxy-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-benzhydryloxy-2-cyanoacetate
PubChem CID24975162
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-benzhydryloxy-2-cyanoacetate
SMILESCCOC(=O)C(C#N)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-21-18(20)16(13-19)22-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3
InChIKeyHHHNTKSCVQMLTG-UHFFFAOYSA-N
XLogP3.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzhydryloxy-2-cyanoacetate?
The IUPAC name of ethyl 2-benzhydryloxy-2-cyanoacetate (CID 24975162) is ethyl 2-benzhydryloxy-2-cyanoacetate.
What is the SMILES notation for ethyl 2-benzhydryloxy-2-cyanoacetate?
The canonical SMILES for ethyl 2-benzhydryloxy-2-cyanoacetate is CCOC(=O)C(C#N)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzhydryloxy-2-cyanoacetate?
The InChIKey is HHHNTKSCVQMLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-21-18(20)16(13-19)22-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3.
What are the key properties of ethyl 2-benzhydryloxy-2-cyanoacetate?
ethyl 2-benzhydryloxy-2-cyanoacetate has a molecular weight of 295.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzhydryloxy-2-cyanoacetate is sourced from PubChem (CID 24975162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).