(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole

C17H16I2N2O2 — CID 11734185

IUPAC(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCOc1ccc([C@H]2NC=N[C@H]2c2ccc(OC)cc2I)c(I)c1
InChIInChI=1S/C17H16I2N2O2/c1-22-10-3-5-12(14(18)7-10)16-17(21-9-20-16)13-6-4-11(23-2)8-15(13)19/h3-9,16-17H,1-2H3,(H,20,21)/t16-,17+
InChIKeyNPILNLRJEWUFKG-CALCHBBNSA-N
MW534.14 g/mol
LogP4.33
Rot. Bonds4

About (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole

(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 11734185) has the molecular formula C17H16I2N2O2 and a molecular weight of 534.14 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole
PubChem CID11734185
Molecular FormulaC17H16I2N2O2
Molecular Weight534.14 g/mol
Exact Mass533.93
IUPAC Name(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole
SMILESCOc1ccc([C@H]2NC=N[C@H]2c2ccc(OC)cc2I)c(I)c1
InChIInChI=1S/C17H16I2N2O2/c1-22-10-3-5-12(14(18)7-10)16-17(21-9-20-16)13-6-4-11(23-2)8-15(13)19/h3-9,16-17H,1-2H3,(H,20,21)/t16-,17+
InChIKeyNPILNLRJEWUFKG-CALCHBBNSA-N
XLogP4.33
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.14
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole (CID 11734185) is (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole is COc1ccc([C@H]2NC=N[C@H]2c2ccc(OC)cc2I)c(I)c1.
What is the InChIKey of (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is NPILNLRJEWUFKG-CALCHBBNSA-N. The full InChI is InChI=1S/C17H16I2N2O2/c1-22-10-3-5-12(14(18)7-10)16-17(21-9-20-16)13-6-4-11(23-2)8-15(13)19/h3-9,16-17H,1-2H3,(H,20,21)/t16-,17+.
What are the key properties of (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole?
(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 534.14 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 11734185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).