diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate

C18H25NO6 — CID 11792240

IUPACdiethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
SMILESCCCCC(c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H25NO6/c1-4-7-8-15(13-9-11-14(12-10-13)19(22)23)16(17(20)24-5-2)18(21)25-6-3/h9-12,15-16H,4-8H2,1-3H3
InChIKeyLCCQXJXVKMESSU-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.61
Rot. Bonds10

About diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate

diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate (PubChem CID 11792240) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
PubChem CID11792240
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namediethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
SMILESCCCCC(c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H25NO6/c1-4-7-8-15(13-9-11-14(12-10-13)19(22)23)16(17(20)24-5-2)18(21)25-6-3/h9-12,15-16H,4-8H2,1-3H3
InChIKeyLCCQXJXVKMESSU-UHFFFAOYSA-N
XLogP3.61
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-(4-nitrophenyl)heptanoic acid
CID 18177956

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate?
The IUPAC name of diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate (CID 11792240) is diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate is CCCCC(c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate?
The InChIKey is LCCQXJXVKMESSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-4-7-8-15(13-9-11-14(12-10-13)19(22)23)16(17(20)24-5-2)18(21)25-6-3/h9-12,15-16H,4-8H2,1-3H3.
What are the key properties of diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate?
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate has a molecular weight of 351.40 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate is sourced from PubChem (CID 11792240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).