1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene

C29H26N2O6 — CID 71425965

IUPAC1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
SMILESCC(C)(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H26N2O6/c1-29(2,23-7-15-27(16-8-23)36-19-21-3-11-25(12-4-21)30(32)33)24-9-17-28(18-10-24)37-20-22-5-13-26(14-6-22)31(34)35/h3-18H,19-20H2,1-2H3
InChIKeyNZVAEEAKAWBMQX-UHFFFAOYSA-N
MW498.54 g/mol
LogP6.99
Rot. Bonds10

About 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene

1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene (PubChem CID 71425965) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
PubChem CID71425965
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
SMILESCC(C)(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H26N2O6/c1-29(2,23-7-15-27(16-8-23)36-19-21-3-11-25(12-4-21)30(32)33)24-9-17-28(18-10-24)37-20-22-5-13-26(14-6-22)31(34)35/h3-18H,19-20H2,1-2H3
InChIKeyNZVAEEAKAWBMQX-UHFFFAOYSA-N
XLogP6.99
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene?
The IUPAC name of 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene (CID 71425965) is 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene?
The canonical SMILES for 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene is CC(C)(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene?
The InChIKey is NZVAEEAKAWBMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-29(2,23-7-15-27(16-8-23)36-19-21-3-11-25(12-4-21)30(32)33)24-9-17-28(18-10-24)37-20-22-5-13-26(14-6-22)31(34)35/h3-18H,19-20H2,1-2H3.
What are the key properties of 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene?
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene has a molecular weight of 498.54 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene is sourced from PubChem (CID 71425965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).