(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C23H26INO4 — CID 6672029

IUPAC(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(I)cc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C23H26INO4/c24-20-10-8-17(9-11-20)16-25-23(27)21-14-19(18-6-2-1-3-7-18)15-22(29-21)28-13-5-4-12-26/h1-3,6-11,14,19,22,26H,4-5,12-13,15-16H2,(H,25,27)/t19-,22+/m1/s1
InChIKeyHWSWFQVYIQPZED-KNQAVFIVSA-N
MW507.37 g/mol
LogP4.11
Rot. Bonds9

About (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672029) has the molecular formula C23H26INO4 and a molecular weight of 507.37 g/mol. Its IUPAC name is (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672029
Molecular FormulaC23H26INO4
Molecular Weight507.37 g/mol
Exact Mass507.09
IUPAC Name(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(I)cc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C23H26INO4/c24-20-10-8-17(9-11-20)16-25-23(27)21-14-19(18-6-2-1-3-7-18)15-22(29-21)28-13-5-4-12-26/h1-3,6-11,14,19,22,26H,4-5,12-13,15-16H2,(H,25,27)/t19-,22+/m1/s1
InChIKeyHWSWFQVYIQPZED-KNQAVFIVSA-N
XLogP4.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672029) is (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccc(I)cc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HWSWFQVYIQPZED-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H26INO4/c24-20-10-8-17(9-11-20)16-25-23(27)21-14-19(18-6-2-1-3-7-18)15-22(29-21)28-13-5-4-12-26/h1-3,6-11,14,19,22,26H,4-5,12-13,15-16H2,(H,25,27)/t19-,22+/m1/s1.
What are the key properties of (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 507.37 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).