bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate

C24H28N2O8 — CID 87546661

IUPACbis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
SMILESCCCCCC(C(=O)OC(C)c1ccccc1[N+](=O)[O-])C(=O)OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H28N2O8/c1-4-5-6-13-20(23(27)33-16(2)18-11-7-9-14-21(18)25(29)30)24(28)34-17(3)19-12-8-10-15-22(19)26(31)32/h7-12,14-17,20H,4-6,13H2,1-3H3
InChIKeySSKURINIARENGI-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.61
Rot. Bonds12

About bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate

bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate (PubChem CID 87546661) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate.

Molecular Properties

Compound Namebis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
PubChem CID87546661
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Namebis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
SMILESCCCCCC(C(=O)OC(C)c1ccccc1[N+](=O)[O-])C(=O)OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H28N2O8/c1-4-5-6-13-20(23(27)33-16(2)18-11-7-9-14-21(18)25(29)30)24(28)34-17(3)19-12-8-10-15-22(19)26(31)32/h7-12,14-17,20H,4-6,13H2,1-3H3
InChIKeySSKURINIARENGI-UHFFFAOYSA-N
XLogP5.61
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
1-icosan-8-yl-2-nitrobenzene
CID 175494481
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
CID 122693836
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate?
The IUPAC name of bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate (CID 87546661) is bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate.
What is the SMILES notation for bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate?
The canonical SMILES for bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate is CCCCCC(C(=O)OC(C)c1ccccc1[N+](=O)[O-])C(=O)OC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate?
The InChIKey is SSKURINIARENGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-4-5-6-13-20(23(27)33-16(2)18-11-7-9-14-21(18)25(29)30)24(28)34-17(3)19-12-8-10-15-22(19)26(31)32/h7-12,14-17,20H,4-6,13H2,1-3H3.
What are the key properties of bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate?
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate has a molecular weight of 472.49 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate is sourced from PubChem (CID 87546661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).