(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C24H28INO4 — CID 23902826

IUPAC(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@@H](c2ccc(I)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C24H28INO4/c25-21-10-8-19(9-11-21)20-16-22(30-23(17-20)29-15-5-4-14-27)24(28)26-13-12-18-6-2-1-3-7-18/h1-3,6-11,16,20,23,27H,4-5,12-15,17H2,(H,26,28)/t20-,23+/m1/s1
InChIKeyXYDGGISBCHQTNI-OFNKIYASSA-N
MW521.40 g/mol
LogP4.15
Rot. Bonds10

About (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902826) has the molecular formula C24H28INO4 and a molecular weight of 521.40 g/mol. Its IUPAC name is (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902826
Molecular FormulaC24H28INO4
Molecular Weight521.40 g/mol
Exact Mass521.11
IUPAC Name(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@@H](c2ccc(I)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C24H28INO4/c25-21-10-8-19(9-11-21)20-16-22(30-23(17-20)29-15-5-4-14-27)24(28)26-13-12-18-6-2-1-3-7-18/h1-3,6-11,16,20,23,27H,4-5,12-15,17H2,(H,26,28)/t20-,23+/m1/s1
InChIKeyXYDGGISBCHQTNI-OFNKIYASSA-N
XLogP4.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 54.15
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'}

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Related Compounds

(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760582
(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930774
(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669383
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986438
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930736
(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746718
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930850
(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930764
(2R,4R)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902717
(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669381

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902826) is (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCc1ccccc1)C1=C[C@@H](c2ccc(I)cc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is XYDGGISBCHQTNI-OFNKIYASSA-N. The full InChI is InChI=1S/C24H28INO4/c25-21-10-8-19(9-11-21)20-16-22(30-23(17-20)29-15-5-4-14-27)24(28)26-13-12-18-6-2-1-3-7-18/h1-3,6-11,16,20,23,27H,4-5,12-15,17H2,(H,26,28)/t20-,23+/m1/s1.
What are the key properties of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 521.40 g/mol, XLogP of 4.15, 10 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)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).