5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one

C29H31NO3 — CID 145475533

IUPAC5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
SMILESCCCC1CC(O)=C(Cc2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C29H31NO3/c1-2-10-26-19-28(31)27(29(32)33-26)18-24-15-9-16-25(17-24)30(20-22-11-5-3-6-12-22)21-23-13-7-4-8-14-23/h3-9,11-17,26,31H,2,10,18-21H2,1H3
InChIKeyMEEOHHSJNIOGIX-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.36
Rot. Bonds9

About 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one

5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one (PubChem CID 145475533) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
PubChem CID145475533
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
SMILESCCCC1CC(O)=C(Cc2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C29H31NO3/c1-2-10-26-19-28(31)27(29(32)33-26)18-24-15-9-16-25(17-24)30(20-22-11-5-3-6-12-22)21-23-13-7-4-8-14-23/h3-9,11-17,26,31H,2,10,18-21H2,1H3
InChIKeyMEEOHHSJNIOGIX-UHFFFAOYSA-N
XLogP6.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one (CID 145475533) is 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one is CCCC1CC(O)=C(Cc2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
The InChIKey is MEEOHHSJNIOGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-2-10-26-19-28(31)27(29(32)33-26)18-24-15-9-16-25(17-24)30(20-22-11-5-3-6-12-22)21-23-13-7-4-8-14-23/h3-9,11-17,26,31H,2,10,18-21H2,1H3.
What are the key properties of 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one has a molecular weight of 441.57 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 145475533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).