1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene

C30H28N2O5 — CID 139807960

IUPAC1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
SMILESCc1ccc(C(COCC(c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H28N2O5/c1-21-9-13-23(14-10-21)29(25-5-3-7-27(17-25)31(33)34)19-37-20-30(24-15-11-22(2)12-16-24)26-6-4-8-28(18-26)32(35)36/h3-18,29-30H,19-20H2,1-2H3
InChIKeyBUKFIDGVALWZLC-UHFFFAOYSA-N
MW496.56 g/mol
LogP7.10
Rot. Bonds10

About 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene

1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene (PubChem CID 139807960) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
PubChem CID139807960
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
SMILESCc1ccc(C(COCC(c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H28N2O5/c1-21-9-13-23(14-10-21)29(25-5-3-7-27(17-25)31(33)34)19-37-20-30(24-15-11-22(2)12-16-24)26-6-4-8-28(18-26)32(35)36/h3-18,29-30H,19-20H2,1-2H3
InChIKeyBUKFIDGVALWZLC-UHFFFAOYSA-N
XLogP7.10
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
2-(3-nitrophenyl)propyl formate
CID 90220968
2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
CID 102249286
1-methyl-3-nitrobenzene
CID 7422
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene?
The IUPAC name of 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene (CID 139807960) is 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene.
What is the SMILES notation for 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene?
The canonical SMILES for 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene is Cc1ccc(C(COCC(c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene?
The InChIKey is BUKFIDGVALWZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-21-9-13-23(14-10-21)29(25-5-3-7-27(17-25)31(33)34)19-37-20-30(24-15-11-22(2)12-16-24)26-6-4-8-28(18-26)32(35)36/h3-18,29-30H,19-20H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene?
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene has a molecular weight of 496.56 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene is sourced from PubChem (CID 139807960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).