bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid

C33H37Cl3O9 — CID 157385921

IUPACbis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid
SMILESCC(C)(O)c1ccc(Cl)cc1.CC(C)(OC(=O)CC(=O)OC(C)(C)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C21H22Cl2O4.C9H11ClO.C3H4O4/c1-20(2,14-5-9-16(22)10-6-14)26-18(24)13-19(25)27-21(3,4)15-7-11-17(23)12-8-15;1-9(2,11)7-3-5-8(10)6-4-7;4-2(5)1-3(6)7/h5-12H,13H2,1-4H3;3-6,11H,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyBLKSLRAHLHHBQC-UHFFFAOYSA-N
MW684.01 g/mol
LogP7.75
Rot. Bonds9

About bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid

bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid (PubChem CID 157385921) has the molecular formula C33H37Cl3O9 and a molecular weight of 684.01 g/mol. Its IUPAC name is bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid.

Molecular Properties

Compound Namebis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid
PubChem CID157385921
Molecular FormulaC33H37Cl3O9
Molecular Weight684.01 g/mol
Exact Mass682.15
IUPAC Namebis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid
SMILESCC(C)(O)c1ccc(Cl)cc1.CC(C)(OC(=O)CC(=O)OC(C)(C)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C21H22Cl2O4.C9H11ClO.C3H4O4/c1-20(2,14-5-9-16(22)10-6-14)26-18(24)13-19(25)27-21(3,4)15-7-11-17(23)12-8-15;1-9(2,11)7-3-5-8(10)6-4-7;4-2(5)1-3(6)7/h5-12H,13H2,1-4H3;3-6,11H,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyBLKSLRAHLHHBQC-UHFFFAOYSA-N
XLogP7.75
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.01
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate
CID 23337481
2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate
CID 130400032
5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
CID 67338177
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-[4-(2-methoxypropan-2-yl)phenyl]propan-2-ol
CID 117297913
methyl 2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142659
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid?
The IUPAC name of bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid (CID 157385921) is bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid.
What is the SMILES notation for bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid?
The canonical SMILES for bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid is CC(C)(O)c1ccc(Cl)cc1.CC(C)(OC(=O)CC(=O)OC(C)(C)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)CC(=O)O.
What is the InChIKey of bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid?
The InChIKey is BLKSLRAHLHHBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O4.C9H11ClO.C3H4O4/c1-20(2,14-5-9-16(22)10-6-14)26-18(24)13-19(25)27-21(3,4)15-7-11-17(23)12-8-15;1-9(2,11)7-3-5-8(10)6-4-7;4-2(5)1-3(6)7/h5-12H,13H2,1-4H3;3-6,11H,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid?
bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid has a molecular weight of 684.01 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid is sourced from PubChem (CID 157385921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).