bis[2-(4-nitrophenyl)ethyl] hexanedioate

C22H24N2O8 — CID 132820351

IUPACbis[2-(4-nitrophenyl)ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCc1ccc([N+](=O)[O-])cc1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O8/c25-21(31-15-13-17-5-9-19(10-6-17)23(27)28)3-1-2-4-22(26)32-16-14-18-7-11-20(12-8-18)24(29)30/h5-12H,1-4,13-16H2
InChIKeyHXHORUBZKLOGHX-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.93
Rot. Bonds13

About bis[2-(4-nitrophenyl)ethyl] hexanedioate

bis[2-(4-nitrophenyl)ethyl] hexanedioate (PubChem CID 132820351) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is bis[2-(4-nitrophenyl)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(4-nitrophenyl)ethyl] hexanedioate
PubChem CID132820351
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Namebis[2-(4-nitrophenyl)ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCc1ccc([N+](=O)[O-])cc1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O8/c25-21(31-15-13-17-5-9-19(10-6-17)23(27)28)3-1-2-4-22(26)32-16-14-18-7-11-20(12-8-18)24(29)30/h5-12H,1-4,13-16H2
InChIKeyHXHORUBZKLOGHX-UHFFFAOYSA-N
XLogP3.93
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.93
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'}

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Related Compounds

bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
3-(4-nitrophenyl)propanoate
CID 6923582
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
CID 91720868
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
2-(4-nitrophenyl)ethoxycarbonyloxy formate
CID 152731694
bis[2-(4-bromophenyl)ethyl] pentanedioate
CID 91727849
5-(4-nitrophenyl)pentyl acetate
CID 101451915

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-nitrophenyl)ethyl] hexanedioate?
The IUPAC name of bis[2-(4-nitrophenyl)ethyl] hexanedioate (CID 132820351) is bis[2-(4-nitrophenyl)ethyl] hexanedioate.
What is the SMILES notation for bis[2-(4-nitrophenyl)ethyl] hexanedioate?
The canonical SMILES for bis[2-(4-nitrophenyl)ethyl] hexanedioate is O=C(CCCCC(=O)OCCc1ccc([N+](=O)[O-])cc1)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[2-(4-nitrophenyl)ethyl] hexanedioate?
The InChIKey is HXHORUBZKLOGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c25-21(31-15-13-17-5-9-19(10-6-17)23(27)28)3-1-2-4-22(26)32-16-14-18-7-11-20(12-8-18)24(29)30/h5-12H,1-4,13-16H2.
What are the key properties of bis[2-(4-nitrophenyl)ethyl] hexanedioate?
bis[2-(4-nitrophenyl)ethyl] hexanedioate has a molecular weight of 444.44 g/mol, XLogP of 3.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-nitrophenyl)ethyl] hexanedioate is sourced from PubChem (CID 132820351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).