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

C72H107Cl4N3O18 — CID 167557455

IUPAC2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCC(=O)O.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.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CNC(=O)OC(C)(C)C.Cl.O=C(Cl)CCl
InChIInChI=1S/C21H31NO6.C16H23NO4.C14H19ClO2.C12H18O.C7H13NO4.C2H2Cl2O.ClH/c1-13(2)15-9-8-10-16(14(3)4)19(15)27-18(24)12-26-17(23)11-22-20(25)28-21(5,6)7;1-10(2)12-6-5-7-13(11(3)4)16(12)21-15(19)9-20-14(18)8-17;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;1-7(2,3)12-6(11)8-4-5(9)10;3-1-2(4)5;/h8-10,13-14H,11-12H2,1-7H3,(H,22,25);5-7,10-11H,8-9,17H2,1-4H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;4H2,1-3H3,(H,8,11)(H,9,10);1H2;1H
InChIKeyZKCLNUVZCVRROA-UHFFFAOYSA-N
MW1444.46 g/mol
LogP15.97
Rot. Bonds22

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

2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride (PubChem CID 167557455) has the molecular formula C72H107Cl4N3O18 and a molecular weight of 1444.46 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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride
PubChem CID167557455
Molecular FormulaC72H107Cl4N3O18
Molecular Weight1444.46 g/mol
Exact Mass1441.63
IUPAC Name2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCC(=O)O.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.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CNC(=O)OC(C)(C)C.Cl.O=C(Cl)CCl
InChIInChI=1S/C21H31NO6.C16H23NO4.C14H19ClO2.C12H18O.C7H13NO4.C2H2Cl2O.ClH/c1-13(2)15-9-8-10-16(14(3)4)19(15)27-18(24)12-26-17(23)11-22-20(25)28-21(5,6)7;1-10(2)12-6-5-7-13(11(3)4)16(12)21-15(19)9-20-14(18)8-17;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;1-7(2,3)12-6(11)8-4-5(9)10;3-1-2(4)5;/h8-10,13-14H,11-12H2,1-7H3,(H,22,25);5-7,10-11H,8-9,17H2,1-4H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;4H2,1-3H3,(H,8,11)(H,9,10);1H2;1H
InChIKeyZKCLNUVZCVRROA-UHFFFAOYSA-N
XLogP15.97
TPSA308.78 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.46
LogP ≤ 515.97
H-Bond Donors ≤ 55
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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride (CID 167557455) is 2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride is CC(C)(C)OC(=O)NCC(=O)O.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.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CNC(=O)OC(C)(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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride?
The InChIKey is ZKCLNUVZCVRROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6.C16H23NO4.C14H19ClO2.C12H18O.C7H13NO4.C2H2Cl2O.ClH/c1-13(2)15-9-8-10-16(14(3)4)19(15)27-18(24)12-26-17(23)11-22-20(25)28-21(5,6)7;1-10(2)12-6-5-7-13(11(3)4)16(12)21-15(19)9-20-14(18)8-17;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;1-7(2,3)12-6(11)8-4-5(9)10;3-1-2(4)5;/h8-10,13-14H,11-12H2,1-7H3,(H,22,25);5-7,10-11H,8-9,17H2,1-4H3;5-7,9-10H,8H2,1-4H3;5-9,13H,1-4H3;4H2,1-3H3,(H,8,11)(H,9,10);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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride?
2-chloroacetyl chloride;2,6-di(propan-2-yl)phenol;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride has a molecular weight of 1444.46 g/mol, XLogP of 15.97, 22 rotatable bonds, 5 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-aminoacetate;[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;[2,6-di(propan-2-yl)phenyl] 2-chloroacetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 167557455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).