ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate

C19H25NO4 — CID 177063760

IUPACethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate
SMILESCCOC(=O)C(CCCOC)c1ccc(C2(C#N)CCOC2)cc1
InChIInChI=1S/C19H25NO4/c1-3-24-18(21)17(5-4-11-22-2)15-6-8-16(9-7-15)19(13-20)10-12-23-14-19/h6-9,17H,3-5,10-12,14H2,1-2H3
InChIKeyPFEAEZMSSJGNHE-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate

ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate (PubChem CID 177063760) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate
PubChem CID177063760
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate
SMILESCCOC(=O)C(CCCOC)c1ccc(C2(C#N)CCOC2)cc1
InChIInChI=1S/C19H25NO4/c1-3-24-18(21)17(5-4-11-22-2)15-6-8-16(9-7-15)19(13-20)10-12-23-14-19/h6-9,17H,3-5,10-12,14H2,1-2H3
InChIKeyPFEAEZMSSJGNHE-UHFFFAOYSA-N
XLogP2.94
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate?
The IUPAC name of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate (CID 177063760) is ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate.
What is the SMILES notation for ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate?
The canonical SMILES for ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate is CCOC(=O)C(CCCOC)c1ccc(C2(C#N)CCOC2)cc1.
What is the InChIKey of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate?
The InChIKey is PFEAEZMSSJGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-24-18(21)17(5-4-11-22-2)15-6-8-16(9-7-15)19(13-20)10-12-23-14-19/h6-9,17H,3-5,10-12,14H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate?
ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate has a molecular weight of 331.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate is sourced from PubChem (CID 177063760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).