2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride

C75H113Cl4N3O18 — CID 167677648

IUPAC2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride
SMILESCC(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(=O)OC(C)(C)C.CN(CC(=O)O)C(=O)OC(C)(C)C.CNCC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.O=C(Cl)CCl
InChIInChI=1S/C22H33NO6.C17H25NO4.C14H19ClO2.C12H18O.C8H15NO4.C2H2Cl2O.ClH/c1-14(2)16-10-9-11-17(15(3)4)20(16)28-19(25)13-27-18(24)12-23(8)21(26)29-22(5,6)7;1-11(2)13-7-6-8-14(12(3)4)17(13)22-16(20)10-21-15(19)9-18-5;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;1-8(2,3)13-7(12)9(4)5-6(10)11;3-1-2(4)5;/h9-11,14-15H,12-13H2,1-8H3;6-8,11-12,18H,9-10H2,1-5H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;5H2,1-4H3,(H,10,11);1H2;1H
InChIKeySBRYVBUASFCFPY-UHFFFAOYSA-N
MW1486.54 g/mol
LogP16.92
Rot. Bonds23

About 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride

2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride (PubChem CID 167677648) has the molecular formula C75H113Cl4N3O18 and a molecular weight of 1486.54 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride
PubChem CID167677648
Molecular FormulaC75H113Cl4N3O18
Molecular Weight1486.54 g/mol
Exact Mass1483.68
IUPAC Name2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride
SMILESCC(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(=O)OC(C)(C)C.CN(CC(=O)O)C(=O)OC(C)(C)C.CNCC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.O=C(Cl)CCl
InChIInChI=1S/C22H33NO6.C17H25NO4.C14H19ClO2.C12H18O.C8H15NO4.C2H2Cl2O.ClH/c1-14(2)16-10-9-11-17(15(3)4)20(16)28-19(25)13-27-18(24)12-23(8)21(26)29-22(5,6)7;1-11(2)13-7-6-8-14(12(3)4)17(13)22-16(20)10-21-15(19)9-18-5;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;1-8(2,3)13-7(12)9(4)5-6(10)11;3-1-2(4)5;/h9-11,14-15H,12-13H2,1-8H3;6-8,11-12,18H,9-10H2,1-5H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;5H2,1-4H3,(H,10,11);1H2;1H
InChIKeySBRYVBUASFCFPY-UHFFFAOYSA-N
XLogP16.92
TPSA277.21 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.54
LogP ≤ 516.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride (CID 167677648) is 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride 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(=O)OC(C)(C)C.CN(CC(=O)O)C(=O)OC(C)(C)C.CNCC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?
The InChIKey is SBRYVBUASFCFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6.C17H25NO4.C14H19ClO2.C12H18O.C8H15NO4.C2H2Cl2O.ClH/c1-14(2)16-10-9-11-17(15(3)4)20(16)28-19(25)13-27-18(24)12-23(8)21(26)29-22(5,6)7;1-11(2)13-7-6-8-14(12(3)4)17(13)22-16(20)10-21-15(19)9-18-5;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;1-8(2,3)13-7(12)9(4)5-6(10)11;3-1-2(4)5;/h9-11,14-15H,12-13H2,1-8H3;6-8,11-12,18H,9-10H2,1-5H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;5H2,1-4H3,(H,10,11);1H2;1H.
What are the key properties of 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?
2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride has a molecular weight of 1486.54 g/mol, XLogP of 16.92, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(methylamino)acetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 167677648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).