[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate

C34H39ClO6 — CID 89227631

IUPAC[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
SMILESO=C(OCCCC(CCCCl)(CCCOC(=O)c1ccccc1)CCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H39ClO6/c35-24-10-20-34(21-11-25-39-31(36)28-14-4-1-5-15-28,22-12-26-40-32(37)29-16-6-2-7-17-29)23-13-27-41-33(38)30-18-8-3-9-19-30/h1-9,14-19H,10-13,20-27H2
InChIKeyCVKMIKOCLIONSO-UHFFFAOYSA-N
MW579.13 g/mol
LogP7.90
Rot. Bonds18

About [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate

[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate (PubChem CID 89227631) has the molecular formula C34H39ClO6 and a molecular weight of 579.13 g/mol. Its IUPAC name is [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate.

Molecular Properties

Compound Name[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
PubChem CID89227631
Molecular FormulaC34H39ClO6
Molecular Weight579.13 g/mol
Exact Mass578.24
IUPAC Name[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
SMILESO=C(OCCCC(CCCCl)(CCCOC(=O)c1ccccc1)CCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H39ClO6/c35-24-10-20-34(21-11-25-39-31(36)28-14-4-1-5-15-28,22-12-26-40-32(37)29-16-6-2-7-17-29)23-13-27-41-33(38)30-18-8-3-9-19-30/h1-9,14-19H,10-13,20-27H2
InChIKeyCVKMIKOCLIONSO-UHFFFAOYSA-N
XLogP7.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-chlorododecyl benzoate
CID 89400525
4,4-dimethylpentyl benzoate
CID 138733970
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
4,4-dichlorobutyl benzoate
CID 154188373
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
(111C)butyl benzoate
CID 11994383
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate?
The IUPAC name of [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate (CID 89227631) is [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate.
What is the SMILES notation for [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate?
The canonical SMILES for [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate is O=C(OCCCC(CCCCl)(CCCOC(=O)c1ccccc1)CCCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate?
The InChIKey is CVKMIKOCLIONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClO6/c35-24-10-20-34(21-11-25-39-31(36)28-14-4-1-5-15-28,22-12-26-40-32(37)29-16-6-2-7-17-29)23-13-27-41-33(38)30-18-8-3-9-19-30/h1-9,14-19H,10-13,20-27H2.
What are the key properties of [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate?
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate has a molecular weight of 579.13 g/mol, XLogP of 7.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate is sourced from PubChem (CID 89227631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).