4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid

C16H18ClNO6 — CID 2961620

IUPAC4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid
SMILESClc1ccc(OCC#CCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H16ClNO2.C2H2O4/c15-13-3-5-14(6-4-13)18-10-2-1-7-16-8-11-17-12-9-16;3-1(4)2(5)6/h3-6H,7-12H2;(H,3,4)(H,5,6)
InChIKeyYVRCAZWMSSNOTA-UHFFFAOYSA-N
MW355.77 g/mol
LogP1.21
Rot. Bonds3

About 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid

4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid (PubChem CID 2961620) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid
PubChem CID2961620
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Name4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid
SMILESClc1ccc(OCC#CCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H16ClNO2.C2H2O4/c15-13-3-5-14(6-4-13)18-10-2-1-7-16-8-11-17-12-9-16;3-1(4)2(5)6/h3-6H,7-12H2;(H,3,4)(H,5,6)
InChIKeyYVRCAZWMSSNOTA-UHFFFAOYSA-N
XLogP1.21
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid?
The IUPAC name of 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid (CID 2961620) is 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid?
The canonical SMILES for 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid is Clc1ccc(OCC#CCN2CCOCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid?
The InChIKey is YVRCAZWMSSNOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2.C2H2O4/c15-13-3-5-14(6-4-13)18-10-2-1-7-16-8-11-17-12-9-16;3-1(4)2(5)6/h3-6H,7-12H2;(H,3,4)(H,5,6).
What are the key properties of 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid?
4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid has a molecular weight of 355.77 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)but-2-ynyl]morpholine;oxalic acid is sourced from PubChem (CID 2961620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).