methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate

C31H36ClN3O11 — CID 157292792

IUPACmethane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
SMILESC.O=C(CCCCCOc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)CCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7.C12H14ClNO4.CH4/c21-18(27-17-11-7-15(8-12-17)20(24)25)4-2-1-3-13-26-16-9-5-14(6-10-16)19(22)23;13-12(15)4-2-1-3-9-18-11-7-5-10(6-8-11)14(16)17;/h5-12H,1-4,13H2;5-8H,1-4,9H2;1H4
InChIKeyBAZNRNGLHXBFSF-UHFFFAOYSA-N
MW662.09 g/mol
LogP7.98
Rot. Bonds18

About methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate

methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate (PubChem CID 157292792) has the molecular formula C31H36ClN3O11 and a molecular weight of 662.09 g/mol. Its IUPAC name is methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate.

Molecular Properties

Compound Namemethane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
PubChem CID157292792
Molecular FormulaC31H36ClN3O11
Molecular Weight662.09 g/mol
Exact Mass661.20
IUPAC Namemethane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
SMILESC.O=C(CCCCCOc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)CCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7.C12H14ClNO4.CH4/c21-18(27-17-11-7-15(8-12-17)20(24)25)4-2-1-3-13-26-16-9-5-14(6-10-16)19(22)23;13-12(15)4-2-1-3-9-18-11-7-5-10(6-8-11)14(16)17;/h5-12H,1-4,13H2;5-8H,1-4,9H2;1H4
InChIKeyBAZNRNGLHXBFSF-UHFFFAOYSA-N
XLogP7.98
TPSA191.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.09
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium
CID 10928348
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
3-(4-nitrophenoxy)propanoate
CID 6993075
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669

Frequently Asked Questions

What is the IUPAC name of methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate?
The IUPAC name of methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate (CID 157292792) is methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate.
What is the SMILES notation for methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate?
The canonical SMILES for methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate is C.O=C(CCCCCOc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)CCCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate?
The InChIKey is BAZNRNGLHXBFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7.C12H14ClNO4.CH4/c21-18(27-17-11-7-15(8-12-17)20(24)25)4-2-1-3-13-26-16-9-5-14(6-10-16)19(22)23;13-12(15)4-2-1-3-9-18-11-7-5-10(6-8-11)14(16)17;/h5-12H,1-4,13H2;5-8H,1-4,9H2;1H4.
What are the key properties of methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate?
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate has a molecular weight of 662.09 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate is sourced from PubChem (CID 157292792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).