10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate

C26H28Cl2O6 — CID 87059340

IUPAC10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
SMILESO=C(Cl)c1cccc(C(=O)OCCCCCCCCCCOC(=O)c2cccc(C(=O)Cl)c2)c1
InChIInChI=1S/C26H28Cl2O6/c27-23(29)19-11-9-13-21(17-19)25(31)33-15-7-5-3-1-2-4-6-8-16-34-26(32)22-14-10-12-20(18-22)24(28)30/h9-14,17-18H,1-8,15-16H2
InChIKeyAAWFCLZSXPCNFK-UHFFFAOYSA-N
MW507.41 g/mol
LogP6.58
Rot. Bonds15

About 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate

10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate (PubChem CID 87059340) has the molecular formula C26H28Cl2O6 and a molecular weight of 507.41 g/mol. Its IUPAC name is 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate.

Molecular Properties

Compound Name10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
PubChem CID87059340
Molecular FormulaC26H28Cl2O6
Molecular Weight507.41 g/mol
Exact Mass506.13
IUPAC Name10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
SMILESO=C(Cl)c1cccc(C(=O)OCCCCCCCCCCOC(=O)c2cccc(C(=O)Cl)c2)c1
InChIInChI=1S/C26H28Cl2O6/c27-23(29)19-11-9-13-21(17-19)25(31)33-15-7-5-3-1-2-4-6-8-16-34-26(32)22-14-10-12-20(18-22)24(28)30/h9-14,17-18H,1-8,15-16H2
InChIKeyAAWFCLZSXPCNFK-UHFFFAOYSA-N
XLogP6.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-(6-hydroxyhexoxycarbonyl)benzoate
CID 19593974
octyl 3-chlorobenzoate
CID 527808

Frequently Asked Questions

What is the IUPAC name of 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate?
The IUPAC name of 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate (CID 87059340) is 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate.
What is the SMILES notation for 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate?
The canonical SMILES for 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate is O=C(Cl)c1cccc(C(=O)OCCCCCCCCCCOC(=O)c2cccc(C(=O)Cl)c2)c1.
What is the InChIKey of 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate?
The InChIKey is AAWFCLZSXPCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2O6/c27-23(29)19-11-9-13-21(17-19)25(31)33-15-7-5-3-1-2-4-6-8-16-34-26(32)22-14-10-12-20(18-22)24(28)30/h9-14,17-18H,1-8,15-16H2.
What are the key properties of 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate?
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate has a molecular weight of 507.41 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate is sourced from PubChem (CID 87059340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).