decyl 2-(4-chlorobenzoyl)benzoate

C24H29ClO3 — CID 175281654

IUPACdecyl 2-(4-chlorobenzoyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClO3/c1-2-3-4-5-6-7-8-11-18-28-24(27)22-13-10-9-12-21(22)23(26)19-14-16-20(25)17-15-19/h9-10,12-17H,2-8,11,18H2,1H3
InChIKeyHNRRKKLZGYXZRS-UHFFFAOYSA-N
MW400.95 g/mol
LogP6.87
Rot. Bonds12

About decyl 2-(4-chlorobenzoyl)benzoate

decyl 2-(4-chlorobenzoyl)benzoate (PubChem CID 175281654) has the molecular formula C24H29ClO3 and a molecular weight of 400.95 g/mol. Its IUPAC name is decyl 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Namedecyl 2-(4-chlorobenzoyl)benzoate
PubChem CID175281654
Molecular FormulaC24H29ClO3
Molecular Weight400.95 g/mol
Exact Mass400.18
IUPAC Namedecyl 2-(4-chlorobenzoyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClO3/c1-2-3-4-5-6-7-8-11-18-28-24(27)22-13-10-9-12-21(22)23(26)19-14-16-20(25)17-15-19/h9-10,12-17H,2-8,11,18H2,1H3
InChIKeyHNRRKKLZGYXZRS-UHFFFAOYSA-N
XLogP6.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 174794063

Frequently Asked Questions

What is the IUPAC name of decyl 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of decyl 2-(4-chlorobenzoyl)benzoate (CID 175281654) is decyl 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for decyl 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for decyl 2-(4-chlorobenzoyl)benzoate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of decyl 2-(4-chlorobenzoyl)benzoate?
The InChIKey is HNRRKKLZGYXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO3/c1-2-3-4-5-6-7-8-11-18-28-24(27)22-13-10-9-12-21(22)23(26)19-14-16-20(25)17-15-19/h9-10,12-17H,2-8,11,18H2,1H3.
What are the key properties of decyl 2-(4-chlorobenzoyl)benzoate?
decyl 2-(4-chlorobenzoyl)benzoate has a molecular weight of 400.95 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 175281654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).