(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione

C32H30I2N2O2 — CID 11050868

IUPAC(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione
SMILESCN(Cc1ccccc1I)[C@@H](C(=O)c1ccccc1)[C@H](C(=O)c1ccccc1)N(C)Cc1ccccc1I
InChIInChI=1S/C32H30I2N2O2/c1-35(21-25-17-9-11-19-27(25)33)29(31(37)23-13-5-3-6-14-23)30(32(38)24-15-7-4-8-16-24)36(2)22-26-18-10-12-20-28(26)34/h3-20,29-30H,21-22H2,1-2H3/t29-,30-/m1/s1
InChIKeyHKCGNXJWPVMDNN-LOYHVIPDSA-N
MW728.41 g/mol
LogP6.96
Rot. Bonds11

About (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione

(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione (PubChem CID 11050868) has the molecular formula C32H30I2N2O2 and a molecular weight of 728.41 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione
PubChem CID11050868
Molecular FormulaC32H30I2N2O2
Molecular Weight728.41 g/mol
Exact Mass728.04
IUPAC Name(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione
SMILESCN(Cc1ccccc1I)[C@@H](C(=O)c1ccccc1)[C@H](C(=O)c1ccccc1)N(C)Cc1ccccc1I
InChIInChI=1S/C32H30I2N2O2/c1-35(21-25-17-9-11-19-27(25)33)29(31(37)23-13-5-3-6-14-23)30(32(38)24-15-7-4-8-16-24)36(2)22-26-18-10-12-20-28(26)34/h3-20,29-30H,21-22H2,1-2H3/t29-,30-/m1/s1
InChIKeyHKCGNXJWPVMDNN-LOYHVIPDSA-N
XLogP6.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.41
LogP ≤ 56.96
H-Bond Donors ≤ 50
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 (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione?
The IUPAC name of (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione (CID 11050868) is (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione is CN(Cc1ccccc1I)[C@@H](C(=O)c1ccccc1)[C@H](C(=O)c1ccccc1)N(C)Cc1ccccc1I.
What is the InChIKey of (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione?
The InChIKey is HKCGNXJWPVMDNN-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H30I2N2O2/c1-35(21-25-17-9-11-19-27(25)33)29(31(37)23-13-5-3-6-14-23)30(32(38)24-15-7-4-8-16-24)36(2)22-26-18-10-12-20-28(26)34/h3-20,29-30H,21-22H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione?
(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione has a molecular weight of 728.41 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 11050868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).