bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride

C60H90Cl3N3O15 — CID 167547003

IUPACbis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1C.CN1CCOCC1C(=O)O.Cl.Cl
InChIInChI=1S/2C20H29NO5.C14H19ClO2.C6H11NO3.2ClH/c2*1-13(2)15-7-6-8-16(14(3)4)19(15)26-18(22)12-25-20(23)17-11-24-10-9-21(17)5;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-7-2-3-10-4-5(7)6(8)9;;/h2*6-8,13-14,17H,9-12H2,1-5H3;5-7,9-10H,8H2,1-4H3;5H,2-4H2,1H3,(H,8,9);2*1H
InChIKeyHBEPMIVFQQLDPR-UHFFFAOYSA-N
MW1199.74 g/mol
LogP9.75
Rot. Bonds17

About bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride

bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride (PubChem CID 167547003) has the molecular formula C60H90Cl3N3O15 and a molecular weight of 1199.74 g/mol. Its IUPAC name is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride
PubChem CID167547003
Molecular FormulaC60H90Cl3N3O15
Molecular Weight1199.74 g/mol
Exact Mass1197.54
IUPAC Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1C.CN1CCOCC1C(=O)O.Cl.Cl
InChIInChI=1S/2C20H29NO5.C14H19ClO2.C6H11NO3.2ClH/c2*1-13(2)15-7-6-8-16(14(3)4)19(15)26-18(22)12-25-20(23)17-11-24-10-9-21(17)5;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-7-2-3-10-4-5(7)6(8)9;;/h2*6-8,13-14,17H,9-12H2,1-5H3;5-7,9-10H,8H2,1-4H3;5H,2-4H2,1H3,(H,8,9);2*1H
InChIKeyHBEPMIVFQQLDPR-UHFFFAOYSA-N
XLogP9.75
TPSA206.21 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.74
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride?
The IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride (CID 167547003) is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C1COCCN1C.CN1CCOCC1C(=O)O.Cl.Cl.
What is the InChIKey of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride?
The InChIKey is HBEPMIVFQQLDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H29NO5.C14H19ClO2.C6H11NO3.2ClH/c2*1-13(2)15-7-6-8-16(14(3)4)19(15)26-18(22)12-25-20(23)17-11-24-10-9-21(17)5;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-7-2-3-10-4-5(7)6(8)9;;/h2*6-8,13-14,17H,9-12H2,1-5H3;5-7,9-10H,8H2,1-4H3;5H,2-4H2,1H3,(H,8,9);2*1H.
What are the key properties of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride?
bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride has a molecular weight of 1199.74 g/mol, XLogP of 9.75, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 4-methylmorpholine-3-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-methylmorpholine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 167547003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).