(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one

C25H31NO4 — CID 54689273

IUPAC(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one
SMILESCCCN(C1=C(O)C[C@@](CCc2ccc(O)cc2)(C(C)C)OC1=O)c1ccccc1
InChIInChI=1S/C25H31NO4/c1-4-16-26(20-8-6-5-7-9-20)23-22(28)17-25(18(2)3,30-24(23)29)15-14-19-10-12-21(27)13-11-19/h5-13,18,27-28H,4,14-17H2,1-3H3/t25-/m0/s1
InChIKeyLEDXYIDUXKHTJP-VWLOTQADSA-N
MW409.53 g/mol
LogP5.35
Rot. Bonds8

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

(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one (PubChem CID 54689273) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one
PubChem CID54689273
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one
SMILESCCCN(C1=C(O)C[C@@](CCc2ccc(O)cc2)(C(C)C)OC1=O)c1ccccc1
InChIInChI=1S/C25H31NO4/c1-4-16-26(20-8-6-5-7-9-20)23-22(28)17-25(18(2)3,30-24(23)29)15-14-19-10-12-21(27)13-11-19/h5-13,18,27-28H,4,14-17H2,1-3H3/t25-/m0/s1
InChIKeyLEDXYIDUXKHTJP-VWLOTQADSA-N
XLogP5.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one?
The IUPAC name of (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one (CID 54689273) is (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one.
What is the SMILES notation for (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one?
The canonical SMILES for (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one is CCCN(C1=C(O)C[C@@](CCc2ccc(O)cc2)(C(C)C)OC1=O)c1ccccc1.
What is the InChIKey of (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one?
The InChIKey is LEDXYIDUXKHTJP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-16-26(20-8-6-5-7-9-20)23-22(28)17-25(18(2)3,30-24(23)29)15-14-19-10-12-21(27)13-11-19/h5-13,18,27-28H,4,14-17H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one?
(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one has a molecular weight of 409.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one is sourced from PubChem (CID 54689273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).