octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate

C21H22Cl3NO5 — CID 21486106

IUPACoctan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
SMILESCCCCCCC(C)OC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22Cl3NO5/c1-3-4-5-6-7-13(2)29-21(26)16-12-15(8-9-19(16)25(27)28)30-20-17(23)10-14(22)11-18(20)24/h8-13H,3-7H2,1-2H3
InChIKeyAYKFOQGMPBQZCY-UHFFFAOYSA-N
MW474.77 g/mol
LogP7.86
Rot. Bonds10

About octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate

octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate (PubChem CID 21486106) has the molecular formula C21H22Cl3NO5 and a molecular weight of 474.77 g/mol. Its IUPAC name is octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate.

Molecular Properties

Compound Nameoctan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
PubChem CID21486106
Molecular FormulaC21H22Cl3NO5
Molecular Weight474.77 g/mol
Exact Mass473.06
IUPAC Nameoctan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
SMILESCCCCCCC(C)OC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22Cl3NO5/c1-3-4-5-6-7-13(2)29-21(26)16-12-15(8-9-19(16)25(27)28)30-20-17(23)10-14(22)11-18(20)24/h8-13H,3-7H2,1-2H3
InChIKeyAYKFOQGMPBQZCY-UHFFFAOYSA-N
XLogP7.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 70557118
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
octan-2-yl 4-chloropyridine-3-carboxylate
CID 116628358
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88750935
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
The IUPAC name of octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate (CID 21486106) is octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate.
What is the SMILES notation for octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
The canonical SMILES for octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate is CCCCCCC(C)OC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
The InChIKey is AYKFOQGMPBQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3NO5/c1-3-4-5-6-7-13(2)29-21(26)16-12-15(8-9-19(16)25(27)28)30-20-17(23)10-14(22)11-18(20)24/h8-13H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate?
octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate has a molecular weight of 474.77 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate is sourced from PubChem (CID 21486106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).