[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'}

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Related Compounds

[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate
CID 23038458
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
CID 139930127
3-chloro-2-(2-methylpentoxy)benzoic acid
CID 112612032
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
CID 15933448
[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
CID 19908960
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677
(4-chloroquinolin-8-yl) acetate
CID 175576508

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).