1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene

C30H28N2O5 — CID 88792480

IUPAC1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene
SMILESCc1ccc(-c2ccccc2COCc2ccccc2-c2ccc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C30H28N2O5/c1-19-13-15-25(21(3)29(19)31(33)34)27-11-7-5-9-23(27)17-37-18-24-10-6-8-12-28(24)26-16-14-20(2)30(22(26)4)32(35)36/h5-16H,17-18H2,1-4H3
InChIKeyUVWCKSCSHSMGQZ-UHFFFAOYSA-N
MW496.56 g/mol
LogP7.79
Rot. Bonds8

About 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene

1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene (PubChem CID 88792480) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene
PubChem CID88792480
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene
SMILESCc1ccc(-c2ccccc2COCc2ccccc2-c2ccc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C30H28N2O5/c1-19-13-15-25(21(3)29(19)31(33)34)27-11-7-5-9-23(27)17-37-18-24-10-6-8-12-28(24)26-16-14-20(2)30(22(26)4)32(35)36/h5-16H,17-18H2,1-4H3
InChIKeyUVWCKSCSHSMGQZ-UHFFFAOYSA-N
XLogP7.79
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 57.79
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-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
3-[2-[[2-(3-amino-2-methylphenyl)phenyl]methoxymethyl]phenyl]-2-methylaniline
CID 70601363
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol
CID 151046873
5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]-4-nitro-1,2-oxazole
CID 10425380
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
1-(2-methylphenyl)-2,3,4-trinitrobenzene
CID 141268177
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene?
The IUPAC name of 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene (CID 88792480) is 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene.
What is the SMILES notation for 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene?
The canonical SMILES for 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene is Cc1ccc(-c2ccccc2COCc2ccccc2-c2ccc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene?
The InChIKey is UVWCKSCSHSMGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19-13-15-25(21(3)29(19)31(33)34)27-11-7-5-9-23(27)17-37-18-24-10-6-8-12-28(24)26-16-14-20(2)30(22(26)4)32(35)36/h5-16H,17-18H2,1-4H3.
What are the key properties of 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene?
1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene has a molecular weight of 496.56 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene is sourced from PubChem (CID 88792480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).