[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate

C42H56Cl6O19 — CID 175873204

IUPAC[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate
SMILESCCC(COCC(CC)(COC(=O)CCC(=O)Cl)COC(=O)C(CC(=O)Cl)CC(CC)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl
InChIInChI=1S/C42H56Cl6O19/c1-4-40(21-62-34(55)12-7-28(43)49,22-63-35(56)13-8-29(44)50)18-27(17-33(48)54)39(60)67-26-42(6-3,25-66-38(59)16-11-32(47)53)20-61-19-41(5-2,23-64-36(57)14-9-30(45)51)24-65-37(58)15-10-31(46)52/h27H,4-26H2,1-3H3
InChIKeyWKNGQPCJLYQOCU-UHFFFAOYSA-N
MW1077.61 g/mol
LogP6.34
Rot. Bonds39

About [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate

[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate (PubChem CID 175873204) has the molecular formula C42H56Cl6O19 and a molecular weight of 1077.61 g/mol. Its IUPAC name is [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate.

Molecular Properties

Compound Name[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate
PubChem CID175873204
Molecular FormulaC42H56Cl6O19
Molecular Weight1077.61 g/mol
Exact Mass1074.15
IUPAC Name[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate
SMILESCCC(COCC(CC)(COC(=O)CCC(=O)Cl)COC(=O)C(CC(=O)Cl)CC(CC)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl
InChIInChI=1S/C42H56Cl6O19/c1-4-40(21-62-34(55)12-7-28(43)49,22-63-35(56)13-8-29(44)50)18-27(17-33(48)54)39(60)67-26-42(6-3,25-66-38(59)16-11-32(47)53)20-61-19-41(5-2,23-64-36(57)14-9-30(45)51)24-65-37(58)15-10-31(46)52/h27H,4-26H2,1-3H3
InChIKeyWKNGQPCJLYQOCU-UHFFFAOYSA-N
XLogP6.34
TPSA269.45 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate?
The IUPAC name of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate (CID 175873204) is [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate.
What is the SMILES notation for [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate?
The canonical SMILES for [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate is CCC(COCC(CC)(COC(=O)CCC(=O)Cl)COC(=O)C(CC(=O)Cl)CC(CC)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl.
What is the InChIKey of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate?
The InChIKey is WKNGQPCJLYQOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56Cl6O19/c1-4-40(21-62-34(55)12-7-28(43)49,22-63-35(56)13-8-29(44)50)18-27(17-33(48)54)39(60)67-26-42(6-3,25-66-38(59)16-11-32(47)53)20-61-19-41(5-2,23-64-36(57)14-9-30(45)51)24-65-37(58)15-10-31(46)52/h27H,4-26H2,1-3H3.
What are the key properties of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate?
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate has a molecular weight of 1077.61 g/mol, XLogP of 6.34, 39 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate is sourced from PubChem (CID 175873204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).