3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile

C25H28N2O4 — CID 54689278

IUPAC3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile
SMILESCC(C)[C@]1(CCc2ccc(O)cc2)CC(O)=C(N(CCC#N)c2ccccc2)C(=O)O1
InChIInChI=1S/C25H28N2O4/c1-18(2)25(14-13-19-9-11-21(28)12-10-19)17-22(29)23(24(30)31-25)27(16-6-15-26)20-7-4-3-5-8-20/h3-5,7-12,18,28-29H,6,13-14,16-17H2,1-2H3/t25-/m0/s1
InChIKeyHKFXRIXXMJRKBC-VWLOTQADSA-N
MW420.51 g/mol
LogP4.86
Rot. Bonds8

About 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile

3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile (PubChem CID 54689278) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile
PubChem CID54689278
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile
SMILESCC(C)[C@]1(CCc2ccc(O)cc2)CC(O)=C(N(CCC#N)c2ccccc2)C(=O)O1
InChIInChI=1S/C25H28N2O4/c1-18(2)25(14-13-19-9-11-21(28)12-10-19)17-22(29)23(24(30)31-25)27(16-6-15-26)20-7-4-3-5-8-20/h3-5,7-12,18,28-29H,6,13-14,16-17H2,1-2H3/t25-/m0/s1
InChIKeyHKFXRIXXMJRKBC-VWLOTQADSA-N
XLogP4.86
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile?
The IUPAC name of 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile (CID 54689278) is 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile is CC(C)[C@]1(CCc2ccc(O)cc2)CC(O)=C(N(CCC#N)c2ccccc2)C(=O)O1.
What is the InChIKey of 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile?
The InChIKey is HKFXRIXXMJRKBC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-18(2)25(14-13-19-9-11-21(28)12-10-19)17-22(29)23(24(30)31-25)27(16-6-15-26)20-7-4-3-5-8-20/h3-5,7-12,18,28-29H,6,13-14,16-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile?
3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile has a molecular weight of 420.51 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile is sourced from PubChem (CID 54689278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).