(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate

C16H14N2O7 — CID 14661644

IUPAC(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
SMILESO=C(CCCOc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O7/c19-16(25-15-9-5-13(6-10-15)18(22)23)2-1-11-24-14-7-3-12(4-8-14)17(20)21/h3-10H,1-2,11H2
InChIKeySUNODOYVBLRTNE-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.27
Rot. Bonds8

About (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate

(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate (PubChem CID 14661644) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
PubChem CID14661644
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
SMILESO=C(CCCOc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O7/c19-16(25-15-9-5-13(6-10-15)18(22)23)2-1-11-24-14-7-3-12(4-8-14)17(20)21/h3-10H,1-2,11H2
InChIKeySUNODOYVBLRTNE-UHFFFAOYSA-N
XLogP3.27
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
3-(4-nitrophenoxy)propanoate
CID 6993075
(4-nitrophenyl) pent-4-ynoate
CID 59471197
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate?
The IUPAC name of (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate (CID 14661644) is (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate.
What is the SMILES notation for (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate?
The canonical SMILES for (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate is O=C(CCCOc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate?
The InChIKey is SUNODOYVBLRTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c19-16(25-15-9-5-13(6-10-15)18(22)23)2-1-11-24-14-7-3-12(4-8-14)17(20)21/h3-10H,1-2,11H2.
What are the key properties of (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate?
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate has a molecular weight of 346.30 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(4-nitrophenoxy)butanoate is sourced from PubChem (CID 14661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).