(1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one

C22H21IN2O3 — CID 170237412

IUPAC(1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one
SMILESCO/N=C(/C(C)=O)c1cccc(C)c1CO/N=C(\C)C#Cc1cccc(I)c1
InChIInChI=1S/C22H21IN2O3/c1-15-7-5-10-20(22(17(3)26)25-27-4)21(15)14-28-24-16(2)11-12-18-8-6-9-19(23)13-18/h5-10,13H,14H2,1-4H3/b24-16+,25-22-
InChIKeyYCKDBXDZSCTISM-OTDCCMHMSA-N
MW488.33 g/mol
LogP4.48
Rot. Bonds6

About (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one

(1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one (PubChem CID 170237412) has the molecular formula C22H21IN2O3 and a molecular weight of 488.33 g/mol. Its IUPAC name is (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one.

Molecular Properties

Compound Name(1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one
PubChem CID170237412
Molecular FormulaC22H21IN2O3
Molecular Weight488.33 g/mol
Exact Mass488.06
IUPAC Name(1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one
SMILESCO/N=C(/C(C)=O)c1cccc(C)c1CO/N=C(\C)C#Cc1cccc(I)c1
InChIInChI=1S/C22H21IN2O3/c1-15-7-5-10-20(22(17(3)26)25-27-4)21(15)14-28-24-16(2)11-12-18-8-6-9-19(23)13-18/h5-10,13H,14H2,1-4H3/b24-16+,25-22-
InChIKeyYCKDBXDZSCTISM-OTDCCMHMSA-N
XLogP4.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one?
The IUPAC name of (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one (CID 170237412) is (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one.
What is the SMILES notation for (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one?
The canonical SMILES for (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one is CO/N=C(/C(C)=O)c1cccc(C)c1CO/N=C(\C)C#Cc1cccc(I)c1.
What is the InChIKey of (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one?
The InChIKey is YCKDBXDZSCTISM-OTDCCMHMSA-N. The full InChI is InChI=1S/C22H21IN2O3/c1-15-7-5-10-20(22(17(3)26)25-27-4)21(15)14-28-24-16(2)11-12-18-8-6-9-19(23)13-18/h5-10,13H,14H2,1-4H3/b24-16+,25-22-.
What are the key properties of (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one?
(1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one has a molecular weight of 488.33 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-[[(E)-4-(3-iodophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-1-methoxyiminopropan-2-one is sourced from PubChem (CID 170237412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).