ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate

C19H27NO3 — CID 10403543

IUPACethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)C/C=C/CN2CCOCC2)cc1
InChIInChI=1S/C19H27NO3/c1-3-23-19(21)18-9-7-17(8-10-18)16(2)6-4-5-11-20-12-14-22-15-13-20/h4-5,7-10,16H,3,6,11-15H2,1-2H3/b5-4+
InChIKeyLYKHZKFTWCZFNB-SNAWJCMRSA-N
MW317.43 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate

ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate (PubChem CID 10403543) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate
PubChem CID10403543
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)C/C=C/CN2CCOCC2)cc1
InChIInChI=1S/C19H27NO3/c1-3-23-19(21)18-9-7-17(8-10-18)16(2)6-4-5-11-20-12-14-22-15-13-20/h4-5,7-10,16H,3,6,11-15H2,1-2H3/b5-4+
InChIKeyLYKHZKFTWCZFNB-SNAWJCMRSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate?
The IUPAC name of ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate (CID 10403543) is ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate is CCOC(=O)c1ccc(C(C)C/C=C/CN2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate?
The InChIKey is LYKHZKFTWCZFNB-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-23-19(21)18-9-7-17(8-10-18)16(2)6-4-5-11-20-12-14-22-15-13-20/h4-5,7-10,16H,3,6,11-15H2,1-2H3/b5-4+.
What are the key properties of ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate?
ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate has a molecular weight of 317.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate is sourced from PubChem (CID 10403543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).