[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate

C26H27NO8 — CID 101229597

IUPAC[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])o3)cc2)cc1
InChIInChI=1S/C26H27NO8/c1-2-3-4-5-6-7-18-32-20-12-14-22(15-13-20)33-25(28)19-8-10-21(11-9-19)34-26(29)23-16-17-24(35-23)27(30)31/h8-17H,2-7,18H2,1H3
InChIKeyFHFIULHDOLOQIV-UHFFFAOYSA-N
MW481.50 g/mol
LogP6.37
Rot. Bonds13

About [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate

[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate (PubChem CID 101229597) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
PubChem CID101229597
Molecular FormulaC26H27NO8
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])o3)cc2)cc1
InChIInChI=1S/C26H27NO8/c1-2-3-4-5-6-7-18-32-20-12-14-22(15-13-20)33-25(28)19-8-10-21(11-9-19)34-26(29)23-16-17-24(35-23)27(30)31/h8-17H,2-7,18H2,1H3
InChIKeyFHFIULHDOLOQIV-UHFFFAOYSA-N
XLogP6.37
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
octyl 5-nitrofuran-2-carboxylate
CID 5106395
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate (CID 101229597) is [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate is CCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])o3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate?
The InChIKey is FHFIULHDOLOQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8/c1-2-3-4-5-6-7-18-32-20-12-14-22(15-13-20)33-25(28)19-8-10-21(11-9-19)34-26(29)23-16-17-24(35-23)27(30)31/h8-17H,2-7,18H2,1H3.
What are the key properties of [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate?
[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 101229597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).