4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid

C20H30ClNO6 — CID 2934960

IUPAC4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCc1c(Cl)ccc(OCCCCN2CC(C)OC(C)C2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO2.C2H2O4/c1-13-11-20(12-14(2)22-13)9-5-6-10-21-18-8-7-17(19)15(3)16(18)4;3-1(4)2(5)6/h7-8,13-14H,5-6,9-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyDPGJORBAFPBUCU-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.38
Rot. Bonds6

About 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid

4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid (PubChem CID 2934960) has the molecular formula C20H30ClNO6 and a molecular weight of 415.91 g/mol. Its IUPAC name is 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
PubChem CID2934960
Molecular FormulaC20H30ClNO6
Molecular Weight415.91 g/mol
Exact Mass415.18
IUPAC Name4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCc1c(Cl)ccc(OCCCCN2CC(C)OC(C)C2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO2.C2H2O4/c1-13-11-20(12-14(2)22-13)9-5-6-10-21-18-8-7-17(19)15(3)16(18)4;3-1(4)2(5)6/h7-8,13-14H,5-6,9-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyDPGJORBAFPBUCU-UHFFFAOYSA-N
XLogP3.38
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-chloro-2,3-dimethylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholine
CID 2934947
4-[4-(2-bromophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934524
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949
(2R,6R)-4-[4-(2-chloro-5-methylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2182666
4-[4-(2,4-dichloro-6-methylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2935404
2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholine;oxalic acid
CID 2936091
4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934842
(2S,6S)-4-[3-(2,5-dichlorophenoxy)propyl]-2,6-dimethylmorpholine
CID 2182592
4-[3-(4-bromo-2-chlorophenoxy)propyl]-2,6-dimethylmorpholine
CID 2935526
1-[2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992912
(2R,6R)-4-[4-(2-methoxyphenoxy)butyl]-2,6-dimethylmorpholine
CID 2582416
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butoxy]phenyl]propan-1-one
CID 7380349

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
The IUPAC name of 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid (CID 2934960) is 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid.
What is the SMILES notation for 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
The canonical SMILES for 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid is Cc1c(Cl)ccc(OCCCCN2CC(C)OC(C)C2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
The InChIKey is DPGJORBAFPBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2.C2H2O4/c1-13-11-20(12-14(2)22-13)9-5-6-10-21-18-8-7-17(19)15(3)16(18)4;3-1(4)2(5)6/h7-8,13-14H,5-6,9-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid?
4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid has a molecular weight of 415.91 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2,3-dimethylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid is sourced from PubChem (CID 2934960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).