2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene

C15H10ClF3INO4 — CID 174456095

IUPAC2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)c(I)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3INO4/c1-2-24-12-7-8(3-5-10(12)21(22)23)25-11-6-4-9(15(17,18)19)14(20)13(11)16/h3-7H,2H2,1H3
InChIKeyMCWGYHWOIJDUJH-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.06
Rot. Bonds5

About 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene

2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene (PubChem CID 174456095) has the molecular formula C15H10ClF3INO4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
PubChem CID174456095
Molecular FormulaC15H10ClF3INO4
Molecular Weight487.60 g/mol
Exact Mass486.93
IUPAC Name2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)c(I)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3INO4/c1-2-24-12-7-8(3-5-10(12)21(22)23)25-11-6-4-9(15(17,18)19)14(20)13(11)16/h3-7H,2H2,1H3
InChIKeyMCWGYHWOIJDUJH-UHFFFAOYSA-N
XLogP6.06
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
CID 63670402
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419
3-(3-ethoxy-4-nitrophenoxy)-2-nitropyridine
CID 133424666
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
1-(3-ethoxy-4-nitrophenoxy)-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylbenzene
CID 86639438
3-(3-ethoxy-4-nitrophenoxy)-5-methylpyrazole-1-carbaldehyde
CID 142163379
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
CID 21281522
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 125116191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene (CID 174456095) is 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene is CCOc1cc(Oc2ccc(C(F)(F)F)c(I)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene?
The InChIKey is MCWGYHWOIJDUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3INO4/c1-2-24-12-7-8(3-5-10(12)21(22)23)25-11-6-4-9(15(17,18)19)14(20)13(11)16/h3-7H,2H2,1H3.
What are the key properties of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene?
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene has a molecular weight of 487.60 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene is sourced from PubChem (CID 174456095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).