5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole

C26H26Cl2O5 — CID 68999886

IUPAC5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2ccc(OCCCCOc3c(Cl)cc(OCc4ccccc4)cc3Cl)cc2O1
InChIInChI=1S/C26H26Cl2O5/c1-26(2)32-23-11-10-19(16-24(23)33-26)29-12-6-7-13-30-25-21(27)14-20(15-22(25)28)31-17-18-8-4-3-5-9-18/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3
InChIKeyFTAVCYOWBTTYET-UHFFFAOYSA-N
MW489.40 g/mol
LogP7.32
Rot. Bonds10

About 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole

5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole (PubChem CID 68999886) has the molecular formula C26H26Cl2O5 and a molecular weight of 489.40 g/mol. Its IUPAC name is 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole
PubChem CID68999886
Molecular FormulaC26H26Cl2O5
Molecular Weight489.40 g/mol
Exact Mass488.12
IUPAC Name5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2ccc(OCCCCOc3c(Cl)cc(OCc4ccccc4)cc3Cl)cc2O1
InChIInChI=1S/C26H26Cl2O5/c1-26(2)32-23-11-10-19(16-24(23)33-26)29-12-6-7-13-30-25-21(27)14-20(15-22(25)28)31-17-18-8-4-3-5-9-18/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3
InChIKeyFTAVCYOWBTTYET-UHFFFAOYSA-N
XLogP7.32
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane
CID 70338619
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599440
6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 177025368
2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763
N-[(3-chloro-2-methoxy-5-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 86010105
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
CID 157225456
2-chloro-1-(2-methylpropoxy)-4-phenylmethoxybenzene
CID 50888745

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole (CID 68999886) is 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole is CC1(C)Oc2ccc(OCCCCOc3c(Cl)cc(OCc4ccccc4)cc3Cl)cc2O1.
What is the InChIKey of 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is FTAVCYOWBTTYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O5/c1-26(2)32-23-11-10-19(16-24(23)33-26)29-12-6-7-13-30-25-21(27)14-20(15-22(25)28)31-17-18-8-4-3-5-9-18/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3.
What are the key properties of 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole?
5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 489.40 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 68999886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).