4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol

C18H19IN2O7 — CID 87274541

IUPAC4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol
SMILESCOc1ccc(C(O)C(C)CCOc2ccc(I)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19IN2O7/c1-11(7-8-28-13-4-6-15(19)17(10-13)21(25)26)18(22)14-5-3-12(27-2)9-16(14)20(23)24/h3-6,9-11,18,22H,7-8H2,1-2H3
InChIKeyCSDDHUQHBYTPSI-UHFFFAOYSA-N
MW502.26 g/mol
LogP4.25
Rot. Bonds9

About 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol

4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol (PubChem CID 87274541) has the molecular formula C18H19IN2O7 and a molecular weight of 502.26 g/mol. Its IUPAC name is 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol
PubChem CID87274541
Molecular FormulaC18H19IN2O7
Molecular Weight502.26 g/mol
Exact Mass502.02
IUPAC Name4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol
SMILESCOc1ccc(C(O)C(C)CCOc2ccc(I)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19IN2O7/c1-11(7-8-28-13-4-6-15(19)17(10-13)21(25)26)18(22)14-5-3-12(27-2)9-16(14)20(23)24/h3-6,9-11,18,22H,7-8H2,1-2H3
InChIKeyCSDDHUQHBYTPSI-UHFFFAOYSA-N
XLogP4.25
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide
CID 137375610
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
CID 144958620
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
CID 103201867
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
1-(2-fluorophenyl)-2-(4-methoxy-2-nitrophenoxy)ethanol
CID 110885135
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
CID 135375254

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol?
The IUPAC name of 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol (CID 87274541) is 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol.
What is the SMILES notation for 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol?
The canonical SMILES for 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol is COc1ccc(C(O)C(C)CCOc2ccc(I)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol?
The InChIKey is CSDDHUQHBYTPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O7/c1-11(7-8-28-13-4-6-15(19)17(10-13)21(25)26)18(22)14-5-3-12(27-2)9-16(14)20(23)24/h3-6,9-11,18,22H,7-8H2,1-2H3.
What are the key properties of 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol?
4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol has a molecular weight of 502.26 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol is sourced from PubChem (CID 87274541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).