6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione

C28H35NO6 — CID 10128027

IUPAC6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCC2CCOC2)(c2ccc(OCCO)cc2)OC1=O
InChIInChI=1S/C28H35NO6/c1-2-15-29(23-6-4-3-5-7-23)26-25(31)19-28(35-27(26)32,14-12-21-13-17-33-20-21)22-8-10-24(11-9-22)34-18-16-30/h3-11,21,26,30H,2,12-20H2,1H3
InChIKeyAJMGKXLLEKCPLW-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.87
Rot. Bonds11

About 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione

6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione (PubChem CID 10128027) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione.

Molecular Properties

Compound Name6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
PubChem CID10128027
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCC2CCOC2)(c2ccc(OCCO)cc2)OC1=O
InChIInChI=1S/C28H35NO6/c1-2-15-29(23-6-4-3-5-7-23)26-25(31)19-28(35-27(26)32,14-12-21-13-17-33-20-21)22-8-10-24(11-9-22)34-18-16-30/h3-11,21,26,30H,2,12-20H2,1H3
InChIKeyAJMGKXLLEKCPLW-UHFFFAOYSA-N
XLogP3.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
The IUPAC name of 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione (CID 10128027) is 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione.
What is the SMILES notation for 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
The canonical SMILES for 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione is CCCN(c1ccccc1)C1C(=O)CC(CCC2CCOC2)(c2ccc(OCCO)cc2)OC1=O.
What is the InChIKey of 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
The InChIKey is AJMGKXLLEKCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-2-15-29(23-6-4-3-5-7-23)26-25(31)19-28(35-27(26)32,14-12-21-13-17-33-20-21)22-8-10-24(11-9-22)34-18-16-30/h3-11,21,26,30H,2,12-20H2,1H3.
What are the key properties of 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione has a molecular weight of 481.59 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione is sourced from PubChem (CID 10128027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).