2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate

C25H39ClO4 — CID 6422740

IUPAC2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C25H39ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-24(27)25(28)30-23-19-17-22(26)18-20-23/h17-20H,2-16,21H2,1H3
InChIKeyQVUOPEHHVGNYOZ-UHFFFAOYSA-N
MW439.04 g/mol
LogP7.66
Rot. Bonds17

About 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate

2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate (PubChem CID 6422740) has the molecular formula C25H39ClO4 and a molecular weight of 439.04 g/mol. Its IUPAC name is 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate.

Molecular Properties

Compound Name2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
PubChem CID6422740
Molecular FormulaC25H39ClO4
Molecular Weight439.04 g/mol
Exact Mass438.25
IUPAC Name2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C25H39ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-24(27)25(28)30-23-19-17-22(26)18-20-23/h17-20H,2-16,21H2,1H3
InChIKeyQVUOPEHHVGNYOZ-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
ditridecyl oxalate
CID 18377796
(4-chlorophenyl) 2-phosphanyloctanoate
CID 174681070
(4-chlorophenyl) N-heptyl-N-hydroxycarbamate
CID 10731898

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate?
The IUPAC name of 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate (CID 6422740) is 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate.
What is the SMILES notation for 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate?
The canonical SMILES for 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate is CCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate?
The InChIKey is QVUOPEHHVGNYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-24(27)25(28)30-23-19-17-22(26)18-20-23/h17-20H,2-16,21H2,1H3.
What are the key properties of 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate?
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate has a molecular weight of 439.04 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate is sourced from PubChem (CID 6422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).