5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene

C21H32Cl2O5 — CID 23282353

IUPAC5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOCC(OC)OC
InChIInChI=1S/C21H32Cl2O5/c1-5-16-13-18(27-12-9-19(22)23)14-17(6-2)21(16)28-11-8-7-10-26-15-20(24-3)25-4/h9,13-14,20H,5-8,10-12,15H2,1-4H3
InChIKeyAITNDCLUNMIHNH-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.30
Rot. Bonds15

About 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene

5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene (PubChem CID 23282353) has the molecular formula C21H32Cl2O5 and a molecular weight of 435.39 g/mol. Its IUPAC name is 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene.

Molecular Properties

Compound Name5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene
PubChem CID23282353
Molecular FormulaC21H32Cl2O5
Molecular Weight435.39 g/mol
Exact Mass434.16
IUPAC Name5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOCC(OC)OC
InChIInChI=1S/C21H32Cl2O5/c1-5-16-13-18(27-12-9-19(22)23)14-17(6-2)21(16)28-11-8-7-10-26-15-20(24-3)25-4/h9,13-14,20H,5-8,10-12,15H2,1-4H3
InChIKeyAITNDCLUNMIHNH-UHFFFAOYSA-N
XLogP5.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene?
The IUPAC name of 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene (CID 23282353) is 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene.
What is the SMILES notation for 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene?
The canonical SMILES for 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOCC(OC)OC.
What is the InChIKey of 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene?
The InChIKey is AITNDCLUNMIHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2O5/c1-5-16-13-18(27-12-9-19(22)23)14-17(6-2)21(16)28-11-8-7-10-26-15-20(24-3)25-4/h9,13-14,20H,5-8,10-12,15H2,1-4H3.
What are the key properties of 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene?
5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene has a molecular weight of 435.39 g/mol, XLogP of 5.30, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene is sourced from PubChem (CID 23282353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).