ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate

C15H17NO3 — CID 58538802

IUPACethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
SMILES[C-]#[N+]c1ccc(C2(C(=O)OCC)CCOCC2)cc1
InChIInChI=1S/C15H17NO3/c1-3-19-14(17)15(8-10-18-11-9-15)12-4-6-13(16-2)7-5-12/h4-7H,3,8-11H2,1H3
InChIKeyMOVSSTAFBGMNNR-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.85
Rot. Bonds3

About ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate

ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate (PubChem CID 58538802) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
PubChem CID58538802
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
SMILES[C-]#[N+]c1ccc(C2(C(=O)OCC)CCOCC2)cc1
InChIInChI=1S/C15H17NO3/c1-3-19-14(17)15(8-10-18-11-9-15)12-4-6-13(16-2)7-5-12/h4-7H,3,8-11H2,1H3
InChIKeyMOVSSTAFBGMNNR-UHFFFAOYSA-N
XLogP2.85
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate?
The IUPAC name of ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate (CID 58538802) is ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate?
The canonical SMILES for ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate is [C-]#[N+]c1ccc(C2(C(=O)OCC)CCOCC2)cc1.
What is the InChIKey of ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate?
The InChIKey is MOVSSTAFBGMNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-14(17)15(8-10-18-11-9-15)12-4-6-13(16-2)7-5-12/h4-7H,3,8-11H2,1H3.
What are the key properties of ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate?
ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate is sourced from PubChem (CID 58538802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).