2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide

C20H28ClF2NO2 — CID 142321132

IUPAC2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide
SMILESC=CCC(CCC)C(F)(F)CCCOc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C20H28ClF2NO2/c1-5-8-15(9-6-2)20(22,23)12-7-13-26-16-10-11-17(18(21)14-16)19(25)24(3)4/h5,10-11,14-15H,1,6-9,12-13H2,2-4H3
InChIKeyCQVSLCDOUKPUPT-UHFFFAOYSA-N
MW387.90 g/mol
LogP5.83
Rot. Bonds11

About 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide

2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide (PubChem CID 142321132) has the molecular formula C20H28ClF2NO2 and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide
PubChem CID142321132
Molecular FormulaC20H28ClF2NO2
Molecular Weight387.90 g/mol
Exact Mass387.18
IUPAC Name2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide
SMILESC=CCC(CCC)C(F)(F)CCCOc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C20H28ClF2NO2/c1-5-8-15(9-6-2)20(22,23)12-7-13-26-16-10-11-17(18(21)14-16)19(25)24(3)4/h5,10-11,14-15H,1,6-9,12-13H2,2-4H3
InChIKeyCQVSLCDOUKPUPT-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide (CID 142321132) is 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide is C=CCC(CCC)C(F)(F)CCCOc1ccc(C(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide?
The InChIKey is CQVSLCDOUKPUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClF2NO2/c1-5-8-15(9-6-2)20(22,23)12-7-13-26-16-10-11-17(18(21)14-16)19(25)24(3)4/h5,10-11,14-15H,1,6-9,12-13H2,2-4H3.
What are the key properties of 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide?
2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide has a molecular weight of 387.90 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide is sourced from PubChem (CID 142321132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).