(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate

C18H18N2O6 — CID 151237012

IUPAC(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
SMILESCCCCC(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-2-3-4-17(13-5-7-14(8-6-13)19(22)23)18(21)26-16-11-9-15(10-12-16)20(24)25/h5-12,17H,2-4H2,1H3
InChIKeyNPMLGGPLMJFFJZ-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.38
Rot. Bonds8

About (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate

(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate (PubChem CID 151237012) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
PubChem CID151237012
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
SMILESCCCCC(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-2-3-4-17(13-5-7-14(8-6-13)19(22)23)18(21)26-16-11-9-15(10-12-16)20(24)25/h5-12,17H,2-4H2,1H3
InChIKeyNPMLGGPLMJFFJZ-UHFFFAOYSA-N
XLogP4.38
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.38
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
2-(4-nitrophenyl)heptanoic acid
CID 18177956
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009
decyl (4-nitrophenyl) carbonate
CID 139808256
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
(4-nitrophenyl) hexacosanoate
CID 10907416
1-hexan-2-yl-4-nitrobenzene
CID 57119541

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate?
The IUPAC name of (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate (CID 151237012) is (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate?
The canonical SMILES for (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate is CCCCC(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate?
The InChIKey is NPMLGGPLMJFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-3-4-17(13-5-7-14(8-6-13)19(22)23)18(21)26-16-11-9-15(10-12-16)20(24)25/h5-12,17H,2-4H2,1H3.
What are the key properties of (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate?
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate has a molecular weight of 358.35 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-nitrophenyl)hexanoate is sourced from PubChem (CID 151237012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).