(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H26ClNO6 — CID 23807523

IUPAC(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1
InChIInChI=1S/C26H26ClNO6/c27-19-9-7-17(8-10-19)15-28-26(31)23-13-18(14-24(34-23)32-12-4-3-11-29)21-16-33-22-6-2-1-5-20(22)25(21)30/h1-2,5-10,13,16,18,24,29H,3-4,11-12,14-15H2,(H,28,31)/t18-,24+/m0/s1
InChIKeyWIGQWQRXPCEMCG-MHECFPHRSA-N
MW483.95 g/mol
LogP4.27
Rot. Bonds9

About (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23807523) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23807523
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1
InChIInChI=1S/C26H26ClNO6/c27-19-9-7-17(8-10-19)15-28-26(31)23-13-18(14-24(34-23)32-12-4-3-11-29)21-16-33-22-6-2-1-5-20(22)25(21)30/h1-2,5-10,13,16,18,24,29H,3-4,11-12,14-15H2,(H,28,31)/t18-,24+/m0/s1
InChIKeyWIGQWQRXPCEMCG-MHECFPHRSA-N
XLogP4.27
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23807523) is (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1.
What is the InChIKey of (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WIGQWQRXPCEMCG-MHECFPHRSA-N. The full InChI is InChI=1S/C26H26ClNO6/c27-19-9-7-17(8-10-19)15-28-26(31)23-13-18(14-24(34-23)32-12-4-3-11-29)21-16-33-22-6-2-1-5-20(22)25(21)30/h1-2,5-10,13,16,18,24,29H,3-4,11-12,14-15H2,(H,28,31)/t18-,24+/m0/s1.
What are the key properties of (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 483.95 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23807523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).