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

C82H118Cl5N3O17 — CID 167619973

IUPAC2-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
SMILESCC(C)c1cccc([C@@H](C)C2CC2)c1O.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.Cl.Cl.O=C(Cl)CCl.O=C(O)CN1CCOCC1
InChIInChI=1S/2C22H31NO5.C16H21ClO2.C14H20O.C6H11NO3.C2H2Cl2O.2ClH/c2*1-15(2)18-5-4-6-19(16(3)17-7-8-17)22(18)28-21(25)14-27-20(24)13-23-9-11-26-12-10-23;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11;8-6(9)5-7-1-3-10-4-2-7;3-1-2(4)5;;/h2*4-6,15-17H,7-14H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;4-6,9-11,15H,7-8H2,1-3H3;1-5H2,(H,8,9);1H2;2*1H/t2*16-;11-;10-;;;;/m0000..../s1
InChIKeyUMSAQNIFYJWFAE-GJGFYSPNSA-N
MW1595.11 g/mol
LogP15.94
Rot. Bonds27

About 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

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 (PubChem CID 167619973) has the molecular formula C82H118Cl5N3O17 and a molecular weight of 1595.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167619973
Molecular FormulaC82H118Cl5N3O17
Molecular Weight1595.11 g/mol
Exact Mass1591.69
IUPAC Name2-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
SMILESCC(C)c1cccc([C@@H](C)C2CC2)c1O.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.Cl.Cl.O=C(Cl)CCl.O=C(O)CN1CCOCC1
InChIInChI=1S/2C22H31NO5.C16H21ClO2.C14H20O.C6H11NO3.C2H2Cl2O.2ClH/c2*1-15(2)18-5-4-6-19(16(3)17-7-8-17)22(18)28-21(25)14-27-20(24)13-23-9-11-26-12-10-23;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11;8-6(9)5-7-1-3-10-4-2-7;3-1-2(4)5;;/h2*4-6,15-17H,7-14H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;4-6,9-11,15H,7-8H2,1-3H3;1-5H2,(H,8,9);1H2;2*1H/t2*16-;11-;10-;;;;/m0000..../s1
InChIKeyUMSAQNIFYJWFAE-GJGFYSPNSA-N
XLogP15.94
TPSA243.51 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.11
LogP ≤ 515.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc([C@@H](C)C2CC2)c1O.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.Cl.Cl.O=C(Cl)CCl.O=C(O)CN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is UMSAQNIFYJWFAE-GJGFYSPNSA-N. The full InChI is InChI=1S/2C22H31NO5.C16H21ClO2.C14H20O.C6H11NO3.C2H2Cl2O.2ClH/c2*1-15(2)18-5-4-6-19(16(3)17-7-8-17)22(18)28-21(25)14-27-20(24)13-23-9-11-26-12-10-23;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11;8-6(9)5-7-1-3-10-4-2-7;3-1-2(4)5;;/h2*4-6,15-17H,7-14H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;4-6,9-11,15H,7-8H2,1-3H3;1-5H2,(H,8,9);1H2;2*1H/t2*16-;11-;10-;;;;/m0000..../s1.
What are the key properties of 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?
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 has a molecular weight of 1595.11 g/mol, XLogP of 15.94, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167619973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).