1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one

C26H28N2O7 — CID 21474404

IUPAC1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one
SMILESO=c1ccn(CCO)c(C(OC2CCCCO2)c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C26H28N2O7/c29-16-15-27-14-13-22(30)26(34-18-19-6-2-1-3-7-19)24(27)25(35-23-8-4-5-17-33-23)20-9-11-21(12-10-20)28(31)32/h1-3,6-7,9-14,23,25,29H,4-5,8,15-18H2
InChIKeyFHOWKGFFKBRLTC-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.96
Rot. Bonds10

About 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one

1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one (PubChem CID 21474404) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one
PubChem CID21474404
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one
SMILESO=c1ccn(CCO)c(C(OC2CCCCO2)c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C26H28N2O7/c29-16-15-27-14-13-22(30)26(34-18-19-6-2-1-3-7-19)24(27)25(35-23-8-4-5-17-33-23)20-9-11-21(12-10-20)28(31)32/h1-3,6-7,9-14,23,25,29H,4-5,8,15-18H2
InChIKeyFHOWKGFFKBRLTC-UHFFFAOYSA-N
XLogP3.96
TPSA113.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one
CID 21474281
N-[2-[2-[oxan-2-yloxy(phenyl)methyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]ethyl]acetamide
CID 21474374
2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one
CID 21474316
6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
CID 21474289
3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125354948
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
1-(2-hydroxyethyl)-2-methyl-3-phenylmethoxypyridin-4-one;3-hydroxy-1-(2-hydroxyethyl)-2-methylpyridin-4-one
CID 158779776
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
1-[2-[(2S)-oxan-2-yl]oxyethyl]quinolin-4-one
CID 99837452
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one (CID 21474404) is 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one is O=c1ccn(CCO)c(C(OC2CCCCO2)c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1.
What is the InChIKey of 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one?
The InChIKey is FHOWKGFFKBRLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c29-16-15-27-14-13-22(30)26(34-18-19-6-2-1-3-7-19)24(27)25(35-23-8-4-5-17-33-23)20-9-11-21(12-10-20)28(31)32/h1-3,6-7,9-14,23,25,29H,4-5,8,15-18H2.
What are the key properties of 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one?
1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one has a molecular weight of 480.52 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 21474404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).