4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C15H11F8NO6 — CID 91742213

IUPAC4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)Oc1cccc([N+](=O)[O-])c1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H11F8NO6/c16-12(17)14(20,21)15(22,23)13(18,19)7-29-10(25)4-5-11(26)30-9-3-1-2-8(6-9)24(27)28/h1-3,6,12H,4-5,7H2
InChIKeyBOFQALYLHLDHMZ-UHFFFAOYSA-N
MW453.24 g/mol
LogP3.99
Rot. Bonds10

About 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742213) has the molecular formula C15H11F8NO6 and a molecular weight of 453.24 g/mol. Its IUPAC name is 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742213
Molecular FormulaC15H11F8NO6
Molecular Weight453.24 g/mol
Exact Mass453.05
IUPAC Name4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)Oc1cccc([N+](=O)[O-])c1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H11F8NO6/c16-12(17)14(20,21)15(22,23)13(18,19)7-29-10(25)4-5-11(26)30-9-3-1-2-8(6-9)24(27)28/h1-3,6,12H,4-5,7H2
InChIKeyBOFQALYLHLDHMZ-UHFFFAOYSA-N
XLogP3.99
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742217
bis(3-nitrophenyl) hexanedioate
CID 139641795
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
CID 21209824
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
(3-nitrophenyl) undec-10-enoate
CID 86208856
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
1-(difluoromethylsulfanyloxy)-3-nitrobenzene
CID 122380580
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742213) is 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)Oc1cccc([N+](=O)[O-])c1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is BOFQALYLHLDHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F8NO6/c16-12(17)14(20,21)15(22,23)13(18,19)7-29-10(25)4-5-11(26)30-9-3-1-2-8(6-9)24(27)28/h1-3,6,12H,4-5,7H2.
What are the key properties of 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 453.24 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).