4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate

C21H31NO6 — CID 91720922

IUPAC4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H31NO6/c1-2-3-4-5-6-7-10-16-27-20(23)13-14-21(24)28-17-15-18-11-8-9-12-19(18)22(25)26/h8-9,11-12H,2-7,10,13-17H2,1H3
InChIKeyMRBWLEBDPIJATP-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.75
Rot. Bonds15

About 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate

4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate (PubChem CID 91720922) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
PubChem CID91720922
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H31NO6/c1-2-3-4-5-6-7-10-16-27-20(23)13-14-21(24)28-17-15-18-11-8-9-12-19(18)22(25)26/h8-9,11-12H,2-7,10,13-17H2,1H3
InChIKeyMRBWLEBDPIJATP-UHFFFAOYSA-N
XLogP4.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate?
The IUPAC name of 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate (CID 91720922) is 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate?
The InChIKey is MRBWLEBDPIJATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-2-3-4-5-6-7-10-16-27-20(23)13-14-21(24)28-17-15-18-11-8-9-12-19(18)22(25)26/h8-9,11-12H,2-7,10,13-17H2,1H3.
What are the key properties of 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate?
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate has a molecular weight of 393.48 g/mol, XLogP of 4.75, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate is sourced from PubChem (CID 91720922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).