methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate

C25H28ClNO6 — CID 23892275

IUPACmethyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(Cl)cc3)O[C@@H](OCCCCO)C2)cc1
InChIInChI=1S/C25H28ClNO6/c1-31-25(30)19-8-6-18(7-9-19)20-14-22(33-23(15-20)32-13-3-2-12-28)24(29)27-16-17-4-10-21(26)11-5-17/h4-11,14,20,23,28H,2-3,12-13,15-16H2,1H3,(H,27,29)/t20-,23+/m0/s1
InChIKeyKTNJIEHRIUFDQZ-NZQKXSOJSA-N
MW473.95 g/mol
LogP3.95
Rot. Bonds10

About methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 23892275) has the molecular formula C25H28ClNO6 and a molecular weight of 473.95 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID23892275
Molecular FormulaC25H28ClNO6
Molecular Weight473.95 g/mol
Exact Mass473.16
IUPAC Namemethyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(Cl)cc3)O[C@@H](OCCCCO)C2)cc1
InChIInChI=1S/C25H28ClNO6/c1-31-25(30)19-8-6-18(7-9-19)20-14-22(33-23(15-20)32-13-3-2-12-28)24(29)27-16-17-4-10-21(26)11-5-17/h4-11,14,20,23,28H,2-3,12-13,15-16H2,1H3,(H,27,29)/t20-,23+/m0/s1
InChIKeyKTNJIEHRIUFDQZ-NZQKXSOJSA-N
XLogP3.95
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 53.95
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 methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 23892275) is methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)NCc3ccc(Cl)cc3)O[C@@H](OCCCCO)C2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is KTNJIEHRIUFDQZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H28ClNO6/c1-31-25(30)19-8-6-18(7-9-19)20-14-22(33-23(15-20)32-13-3-2-12-28)24(29)27-16-17-4-10-21(26)11-5-17/h4-11,14,20,23,28H,2-3,12-13,15-16H2,1H3,(H,27,29)/t20-,23+/m0/s1.
What are the key properties of methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 473.95 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 23892275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).