5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide

C12H14Cl2INO2 — CID 114171392

IUPAC5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide
SMILESO=C(NCCCOCCCl)c1cc(Cl)ccc1I
InChIInChI=1S/C12H14Cl2INO2/c13-4-7-18-6-1-5-16-12(17)10-8-9(14)2-3-11(10)15/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyRORXEFKJAGGZTM-UHFFFAOYSA-N
MW402.06 g/mol
LogP3.32
Rot. Bonds7

About 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide

5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide (PubChem CID 114171392) has the molecular formula C12H14Cl2INO2 and a molecular weight of 402.06 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide
PubChem CID114171392
Molecular FormulaC12H14Cl2INO2
Molecular Weight402.06 g/mol
Exact Mass400.94
IUPAC Name5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide
SMILESO=C(NCCCOCCCl)c1cc(Cl)ccc1I
InChIInChI=1S/C12H14Cl2INO2/c13-4-7-18-6-1-5-16-12(17)10-8-9(14)2-3-11(10)15/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyRORXEFKJAGGZTM-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.06
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-fluorobenzamide
CID 114297427
5-chloro-N-(5-hydroxypentyl)-2-iodobenzamide
CID 107342948
N-(5-amino-5-oxopentyl)-5-chloro-2-iodobenzamide
CID 103896306
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
2,5-dichloro-N-[3-(2-chloroethoxy)propyl]thiophene-3-carboxamide
CID 106306811
N-[3-(2-chloroethoxy)propyl]-2-fluoro-4-hydroxybenzamide
CID 114171329
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-methoxybenzamide
CID 114297830
5-chloro-N-(2-cyclobutylethyl)-2-iodobenzamide
CID 103747308
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
CID 106306823
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-hydroxybenzamide
CID 106307111

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide?
The IUPAC name of 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide (CID 114171392) is 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide.
What is the SMILES notation for 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide?
The canonical SMILES for 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide is O=C(NCCCOCCCl)c1cc(Cl)ccc1I.
What is the InChIKey of 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide?
The InChIKey is RORXEFKJAGGZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2INO2/c13-4-7-18-6-1-5-16-12(17)10-8-9(14)2-3-11(10)15/h2-3,8H,1,4-7H2,(H,16,17).
What are the key properties of 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide?
5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide has a molecular weight of 402.06 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide is sourced from PubChem (CID 114171392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).