3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate

C23H27ClO4 — CID 91740431

IUPAC3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClO4/c1-2-3-4-5-6-7-8-16-27-22(25)18-10-9-11-19(17-18)23(26)28-21-14-12-20(24)13-15-21/h9-15,17H,2-8,16H2,1H3
InChIKeyWDOCLFDVMZZEMW-UHFFFAOYSA-N
MW402.92 g/mol
LogP6.47
Rot. Bonds11

About 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate

3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate (PubChem CID 91740431) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
PubChem CID91740431
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClO4/c1-2-3-4-5-6-7-8-16-27-22(25)18-10-9-11-19(17-18)23(26)28-21-14-12-20(24)13-15-21/h9-15,17H,2-8,16H2,1H3
InChIKeyWDOCLFDVMZZEMW-UHFFFAOYSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 56.47
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

3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
octyl 3-chlorobenzoate
CID 527808
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
CID 19824457

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate (CID 91740431) is 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate is CCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The InChIKey is WDOCLFDVMZZEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-2-3-4-5-6-7-8-16-27-22(25)18-10-9-11-19(17-18)23(26)28-21-14-12-20(24)13-15-21/h9-15,17H,2-8,16H2,1H3.
What are the key properties of 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate has a molecular weight of 402.92 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91740431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).