bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride

C60H90Cl3N3O15 — CID 167592450

IUPACbis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCOCC1.Cl.Cl.O=C(O)CN1CCOCC1
InChIInChI=1S/2C20H29NO5.C14H19ClO2.C6H11NO3.2ClH/c2*1-14(2)16-6-5-7-17(15(3)4)20(16)26-19(23)13-25-18(22)12-21-8-10-24-11-9-21;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;8-6(9)5-7-1-3-10-4-2-7;;/h2*5-7,14-15H,8-13H2,1-4H3;5-7,9-10H,8H2,1-4H3;1-5H2,(H,8,9);2*1H
InChIKeyIDHIXFFCCBEOAU-UHFFFAOYSA-N
MW1199.74 g/mol
LogP9.75
Rot. Bonds20

About bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride

bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride (PubChem CID 167592450) 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] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride.

Molecular Properties

Compound Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride
PubChem CID167592450
Molecular FormulaC60H90Cl3N3O15
Molecular Weight1199.74 g/mol
Exact Mass1197.54
IUPAC Namebis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCOCC1.Cl.Cl.O=C(O)CN1CCOCC1
InChIInChI=1S/2C20H29NO5.C14H19ClO2.C6H11NO3.2ClH/c2*1-14(2)16-6-5-7-17(15(3)4)20(16)26-19(23)13-25-18(22)12-21-8-10-24-11-9-21;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;8-6(9)5-7-1-3-10-4-2-7;;/h2*5-7,14-15H,8-13H2,1-4H3;5-7,9-10H,8H2,1-4H3;1-5H2,(H,8,9);2*1H
InChIKeyIDHIXFFCCBEOAU-UHFFFAOYSA-N
XLogP9.75
TPSA206.21 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
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'}

Analyze bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride with MolForge

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Related Compounds

2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)
CID 167619972
[2-[2,6-Di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[2-[[4-(2-chloroacetyl)oxy-3,5-di(propan-2-yl)phenyl]methoxy]ethyl-methylamino]acetate
CID 156315271
bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride
CID 167537616
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
Bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 1-methylpiperidine-2-carboxylate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;1-methylpiperidine-2-carboxylic acid;dihydrochloride
CID 167550989
2-Chloroacetyl chloride;2-(dimethylamino)acetic acid;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;dihydrochloride
CID 167563386
[3-[2-[2,6-Di(propan-2-yl)phenoxy]-2-oxoethoxy]carbonylmorpholin-4-yl]-methylborinic acid;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] morpholine-3-carboxylate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;4-[hydroxy(methyl)boranyl]morpholine-3-carboxylic acid;dihydrochloride
CID 167575153
2-(Dimethylamino)propanoic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)propanoate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;sulfuric acid
CID 167600769
Bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride
CID 167601150
2-chloroacetyl chloride;2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride
CID 167619973
Bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(4-methylpiperazin-1-yl)acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
CID 167687619
2-[Bis(2-methoxyethyl)amino]acetic acid;bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[bis(2-methoxyethyl)amino]acetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;hydrochloride
CID 167706151

Frequently Asked Questions

What is the IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride?
The IUPAC name of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride (CID 167592450) is bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride.
What is the SMILES notation for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride?
The canonical SMILES for bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN1CCOCC1.Cl.Cl.O=C(O)CN1CCOCC1.
What is the InChIKey of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride?
The InChIKey is IDHIXFFCCBEOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H29NO5.C14H19ClO2.C6H11NO3.2ClH/c2*1-14(2)16-6-5-7-17(15(3)4)20(16)26-19(23)13-25-18(22)12-21-8-10-24-11-9-21;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;8-6(9)5-7-1-3-10-4-2-7;;/h2*5-7,14-15H,8-13H2,1-4H3;5-7,9-10H,8H2,1-4H3;1-5H2,(H,8,9);2*1H.
What are the key properties of bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride?
bis([2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride has a molecular weight of 1199.74 g/mol, XLogP of 9.75, 20 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] 2-morpholin-4-ylacetate);[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;dihydrochloride is sourced from PubChem (CID 167592450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).