bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate

C27H30N2O12 — CID 174475254

IUPACbis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
SMILESO=C(CCCCCCCC(=O)OCCOC(=O)c1ccc([N+](=O)[O-])cc1)OCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N2O12/c30-24(38-16-18-40-26(32)20-8-12-22(13-9-20)28(34)35)6-4-2-1-3-5-7-25(31)39-17-19-41-27(33)21-10-14-23(15-11-21)29(36)37/h8-15H,1-7,16-19H2
InChIKeyIZINELHUISBGIF-UHFFFAOYSA-N
MW574.54 g/mol
LogP4.33
Rot. Bonds18

About bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate

bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate (PubChem CID 174475254) has the molecular formula C27H30N2O12 and a molecular weight of 574.54 g/mol. Its IUPAC name is bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate.

Molecular Properties

Compound Namebis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
PubChem CID174475254
Molecular FormulaC27H30N2O12
Molecular Weight574.54 g/mol
Exact Mass574.18
IUPAC Namebis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
SMILESO=C(CCCCCCCC(=O)OCCOC(=O)c1ccc([N+](=O)[O-])cc1)OCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N2O12/c30-24(38-16-18-40-26(32)20-8-12-22(13-9-20)28(34)35)6-4-2-1-3-5-7-25(31)39-17-19-41-27(33)21-10-14-23(15-11-21)29(36)37/h8-15H,1-7,16-19H2
InChIKeyIZINELHUISBGIF-UHFFFAOYSA-N
XLogP4.33
TPSA191.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-nitrophenyl)ethyl] hexanedioate
CID 132820351
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
CID 129017910
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate?
The IUPAC name of bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate (CID 174475254) is bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate.
What is the SMILES notation for bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate?
The canonical SMILES for bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate is O=C(CCCCCCCC(=O)OCCOC(=O)c1ccc([N+](=O)[O-])cc1)OCCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate?
The InChIKey is IZINELHUISBGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O12/c30-24(38-16-18-40-26(32)20-8-12-22(13-9-20)28(34)35)6-4-2-1-3-5-7-25(31)39-17-19-41-27(33)21-10-14-23(15-11-21)29(36)37/h8-15H,1-7,16-19H2.
What are the key properties of bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate?
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate has a molecular weight of 574.54 g/mol, XLogP of 4.33, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate is sourced from PubChem (CID 174475254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).