[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate

C20H21ClI2O5 — CID 67897629

IUPAC[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate
SMILESCCCC(I)C(I)COc1cc(OC(C)=O)c2c(Cl)cccc2c1OC(C)=O
InChIInChI=1S/C20H21ClI2O5/c1-4-6-15(22)16(23)10-26-18-9-17(27-11(2)24)19-13(7-5-8-14(19)21)20(18)28-12(3)25/h5,7-9,15-16H,4,6,10H2,1-3H3
InChIKeyWIAIJIXWBWBCRP-UHFFFAOYSA-N
MW630.64 g/mol
LogP6.13
Rot. Bonds8

About [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate

[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate (PubChem CID 67897629) has the molecular formula C20H21ClI2O5 and a molecular weight of 630.64 g/mol. Its IUPAC name is [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate
PubChem CID67897629
Molecular FormulaC20H21ClI2O5
Molecular Weight630.64 g/mol
Exact Mass629.92
IUPAC Name[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate
SMILESCCCC(I)C(I)COc1cc(OC(C)=O)c2c(Cl)cccc2c1OC(C)=O
InChIInChI=1S/C20H21ClI2O5/c1-4-6-15(22)16(23)10-26-18-9-17(27-11(2)24)19-13(7-5-8-14(19)21)20(18)28-12(3)25/h5,7-9,15-16H,4,6,10H2,1-3H3
InChIKeyWIAIJIXWBWBCRP-UHFFFAOYSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate (CID 67897629) is [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate is CCCC(I)C(I)COc1cc(OC(C)=O)c2c(Cl)cccc2c1OC(C)=O.
What is the InChIKey of [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate?
The InChIKey is WIAIJIXWBWBCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClI2O5/c1-4-6-15(22)16(23)10-26-18-9-17(27-11(2)24)19-13(7-5-8-14(19)21)20(18)28-12(3)25/h5,7-9,15-16H,4,6,10H2,1-3H3.
What are the key properties of [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate?
[4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate has a molecular weight of 630.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-8-chloro-3-(2,3-diiodohexoxy)naphthalen-1-yl] acetate is sourced from PubChem (CID 67897629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).