2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate

C22H25ClO4 — CID 6423413

IUPAC2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C22H25ClO4/c1-2-3-4-5-6-9-15-26-21(24)19-13-7-8-14-20(19)22(25)27-18-12-10-11-17(23)16-18/h7-8,10-14,16H,2-6,9,15H2,1H3
InChIKeyXFTVBNQQQGMWAZ-UHFFFAOYSA-N
MW388.89 g/mol
LogP6.08
Rot. Bonds10

About 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate

2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 6423413) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID6423413
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C22H25ClO4/c1-2-3-4-5-6-9-15-26-21(24)19-13-7-8-14-20(19)22(25)27-18-12-10-11-17(23)16-18/h7-8,10-14,16H,2-6,9,15H2,1H3
InChIKeyXFTVBNQQQGMWAZ-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 91719711
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate (CID 6423413) is 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is XFTVBNQQQGMWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-2-3-4-5-6-9-15-26-21(24)19-13-7-8-14-20(19)22(25)27-18-12-10-11-17(23)16-18/h7-8,10-14,16H,2-6,9,15H2,1H3.
What are the key properties of 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate?
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 388.89 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).