2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one

C21H30INO2 — CID 173332502

IUPAC2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
SMILESC=CCN(C)CC=CCOc1ccc(C(=O)C(I)CCC(C)C)cc1
InChIInChI=1S/C21H30INO2/c1-5-14-23(4)15-6-7-16-25-19-11-9-18(10-12-19)21(24)20(22)13-8-17(2)3/h5-7,9-12,17,20H,1,8,13-16H2,2-4H3
InChIKeyNVEVWBCDDAEHJZ-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.16
Rot. Bonds12

About 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one

2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one (PubChem CID 173332502) has the molecular formula C21H30INO2 and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one.

Molecular Properties

Compound Name2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
PubChem CID173332502
Molecular FormulaC21H30INO2
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Name2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
SMILESC=CCN(C)CC=CCOc1ccc(C(=O)C(I)CCC(C)C)cc1
InChIInChI=1S/C21H30INO2/c1-5-14-23(4)15-6-7-16-25-19-11-9-18(10-12-19)21(24)20(22)13-8-17(2)3/h5-7,9-12,17,20H,1,8,13-16H2,2-4H3
InChIKeyNVEVWBCDDAEHJZ-UHFFFAOYSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one?
The IUPAC name of 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one (CID 173332502) is 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one.
What is the SMILES notation for 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one?
The canonical SMILES for 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one is C=CCN(C)CC=CCOc1ccc(C(=O)C(I)CCC(C)C)cc1.
What is the InChIKey of 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one?
The InChIKey is NVEVWBCDDAEHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30INO2/c1-5-14-23(4)15-6-7-16-25-19-11-9-18(10-12-19)21(24)20(22)13-8-17(2)3/h5-7,9-12,17,20H,1,8,13-16H2,2-4H3.
What are the key properties of 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one?
2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one has a molecular weight of 455.38 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one is sourced from PubChem (CID 173332502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).