2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene

C30H26I2N2O5 — CID 155671511

IUPAC2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene
SMILESCc1ccc(Oc2ccc(C)cc2CCc2ccc([N+](=O)[O-])cc2I)c(CCc2ccc([N+](=O)[O-])cc2I)c1
InChIInChI=1S/C30H26I2N2O5/c1-19-3-13-29(23(15-19)7-5-21-9-11-25(33(35)36)17-27(21)31)39-30-14-4-20(2)16-24(30)8-6-22-10-12-26(34(37)38)18-28(22)32/h3-4,9-18H,5-8H2,1-2H3
InChIKeySXPHAXQQEOZWSI-UHFFFAOYSA-N
MW748.36 g/mol
LogP8.69
Rot. Bonds10

About 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene

2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene (PubChem CID 155671511) has the molecular formula C30H26I2N2O5 and a molecular weight of 748.36 g/mol. Its IUPAC name is 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene
PubChem CID155671511
Molecular FormulaC30H26I2N2O5
Molecular Weight748.36 g/mol
Exact Mass747.99
IUPAC Name2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene
SMILESCc1ccc(Oc2ccc(C)cc2CCc2ccc([N+](=O)[O-])cc2I)c(CCc2ccc([N+](=O)[O-])cc2I)c1
InChIInChI=1S/C30H26I2N2O5/c1-19-3-13-29(23(15-19)7-5-21-9-11-25(33(35)36)17-27(21)31)39-30-14-4-20(2)16-24(30)8-6-22-10-12-26(34(37)38)18-28(22)32/h3-4,9-18H,5-8H2,1-2H3
InChIKeySXPHAXQQEOZWSI-UHFFFAOYSA-N
XLogP8.69
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.36
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
2-ethyl-1-(2-ethyl-4-methylphenoxy)-4-methylbenzene
CID 57313101
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene?
The IUPAC name of 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene (CID 155671511) is 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene.
What is the SMILES notation for 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene?
The canonical SMILES for 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene is Cc1ccc(Oc2ccc(C)cc2CCc2ccc([N+](=O)[O-])cc2I)c(CCc2ccc([N+](=O)[O-])cc2I)c1.
What is the InChIKey of 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene?
The InChIKey is SXPHAXQQEOZWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26I2N2O5/c1-19-3-13-29(23(15-19)7-5-21-9-11-25(33(35)36)17-27(21)31)39-30-14-4-20(2)16-24(30)8-6-22-10-12-26(34(37)38)18-28(22)32/h3-4,9-18H,5-8H2,1-2H3.
What are the key properties of 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene?
2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene has a molecular weight of 748.36 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene is sourced from PubChem (CID 155671511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).