(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride

C17H21ClN2O6 — CID 161498688

IUPAC(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride
SMILESO=C(Cl)N1CCOCC1.O=Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H13NO4.C5H8ClNO2/c14-9-10-1-3-11(4-2-10)17-12(15)13-5-7-16-8-6-13;6-5(8)7-1-3-9-4-2-7/h1-4,9H,5-8H2;1-4H2
InChIKeyWGOBATSIFWSQEB-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.01
Rot. Bonds2

About (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride

(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride (PubChem CID 161498688) has the molecular formula C17H21ClN2O6 and a molecular weight of 384.82 g/mol. Its IUPAC name is (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride.

Molecular Properties

Compound Name(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride
PubChem CID161498688
Molecular FormulaC17H21ClN2O6
Molecular Weight384.82 g/mol
Exact Mass384.11
IUPAC Name(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride
SMILESO=C(Cl)N1CCOCC1.O=Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H13NO4.C5H8ClNO2/c14-9-10-1-3-11(4-2-10)17-12(15)13-5-7-16-8-6-13;6-5(8)7-1-3-9-4-2-7/h1-4,9H,5-8H2;1-4H2
InChIKeyWGOBATSIFWSQEB-UHFFFAOYSA-N
XLogP2.01
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride?
The IUPAC name of (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride (CID 161498688) is (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride.
What is the SMILES notation for (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride?
The canonical SMILES for (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride is O=C(Cl)N1CCOCC1.O=Cc1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride?
The InChIKey is WGOBATSIFWSQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4.C5H8ClNO2/c14-9-10-1-3-11(4-2-10)17-12(15)13-5-7-16-8-6-13;6-5(8)7-1-3-9-4-2-7/h1-4,9H,5-8H2;1-4H2.
What are the key properties of (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride?
(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride has a molecular weight of 384.82 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride is sourced from PubChem (CID 161498688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).