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

C50H77Cl5N2O10 — CID 167563386

About 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

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 (PubChem CID 167563386) has the molecular formula C50H77Cl5N2O10 and a molecular weight of 1043.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167563386
• Molecular Formula: C50H77Cl5N2O10
• Molecular Weight: 1043.43 g/mol
• Exact Mass: 1040.40
• IUPAC Name: 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
• SMILES: CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN(C)C.CN(C)CC(=O)O.Cl.Cl.O=C(Cl)CCl
• InChI: InChI=1S/C18H27NO4.C14H19ClO2.C12H18O.C4H9NO2.C2H2Cl2O.2ClH/c1-12(2)14-8-7-9-15(13(3)4)18(14)23-17(21)11-22-16(20)10-19(5)6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-5(2)3-4(6)7;3-1-2(4)5;;/h7-9,12-13H,10-11H2,1-6H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;3H2,1-2H3,(H,6,7);1H2;2*1H
• InChIKey: SKDNJSBHKDHSOY-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 159.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.43
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1OC(=O)CCl.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN(C)C.CN(C)CC(=O)O.Cl.Cl.O=C(Cl)CCl.

What is the InChIKey of 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?

The InChIKey is SKDNJSBHKDHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4.C14H19ClO2.C12H18O.C4H9NO2.C2H2Cl2O.2ClH/c1-12(2)14-8-7-9-15(13(3)4)18(14)23-17(21)11-22-16(20)10-19(5)6;1-9(2)11-6-5-7-12(10(3)4)14(11)17-13(16)8-15;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-5(2)3-4(6)7;3-1-2(4)5;;/h7-9,12-13H,10-11H2,1-6H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;3H2,1-2H3,(H,6,7);1H2;2*1H.

What are the key properties of 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?

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 has a molecular weight of 1043.43 g/mol, XLogP of 12.13, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167563386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).