2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate

C27H17Cl3O9 — CID 102069502

IUPAC2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
SMILESO=C(Cl)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(=O)Cl)cc2)OC(=O)c2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C27H17Cl3O9/c28-22(31)15-1-7-18(8-2-15)25(34)37-13-21(39-27(36)20-11-5-17(6-12-20)24(30)33)14-38-26(35)19-9-3-16(4-10-19)23(29)32/h1-12,21H,13-14H2
InChIKeySXHULVUCDSMQSM-UHFFFAOYSA-N
MW591.78 g/mol
LogP5.06
Rot. Bonds11

About 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate

2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate (PubChem CID 102069502) has the molecular formula C27H17Cl3O9 and a molecular weight of 591.78 g/mol. Its IUPAC name is 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate.

Molecular Properties

Compound Name2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
PubChem CID102069502
Molecular FormulaC27H17Cl3O9
Molecular Weight591.78 g/mol
Exact Mass589.99
IUPAC Name2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
SMILESO=C(Cl)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(=O)Cl)cc2)OC(=O)c2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C27H17Cl3O9/c28-22(31)15-1-7-18(8-2-15)25(34)37-13-21(39-27(36)20-11-5-17(6-12-20)24(30)33)14-38-26(35)19-9-3-16(4-10-19)23(29)32/h1-12,21H,13-14H2
InChIKeySXHULVUCDSMQSM-UHFFFAOYSA-N
XLogP5.06
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643
[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
CID 92836325
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761
2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate
CID 11445948
[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
CID 9499045
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate?
The IUPAC name of 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate (CID 102069502) is 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate.
What is the SMILES notation for 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate?
The canonical SMILES for 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate is O=C(Cl)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(=O)Cl)cc2)OC(=O)c2ccc(C(=O)Cl)cc2)cc1.
What is the InChIKey of 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate?
The InChIKey is SXHULVUCDSMQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3O9/c28-22(31)15-1-7-18(8-2-15)25(34)37-13-21(39-27(36)20-11-5-17(6-12-20)24(30)33)14-38-26(35)19-9-3-16(4-10-19)23(29)32/h1-12,21H,13-14H2.
What are the key properties of 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate?
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate has a molecular weight of 591.78 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate is sourced from PubChem (CID 102069502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).