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

C26H33NO4 — CID 54689276

IUPAC(2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCCCCN(C1=C(O)C[C@@](CCc2ccc(O)cc2)(C(C)C)OC1=O)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-4-5-17-27(21-9-7-6-8-10-21)24-23(29)18-26(19(2)3,31-25(24)30)16-15-20-11-13-22(28)14-12-20/h6-14,19,28-29H,4-5,15-18H2,1-3H3/t26-/m0/s1
InChIKeyNTDXPVZQQSGYLX-SANMLTNESA-N
MW423.55 g/mol
LogP5.74
Rot. Bonds9

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

(2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54689276) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name(2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54689276
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCCCCN(C1=C(O)C[C@@](CCc2ccc(O)cc2)(C(C)C)OC1=O)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-4-5-17-27(21-9-7-6-8-10-21)24-23(29)18-26(19(2)3,31-25(24)30)16-15-20-11-13-22(28)14-12-20/h6-14,19,28-29H,4-5,15-18H2,1-3H3/t26-/m0/s1
InChIKeyNTDXPVZQQSGYLX-SANMLTNESA-N
XLogP5.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54689276) is (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is CCCCN(C1=C(O)C[C@@](CCc2ccc(O)cc2)(C(C)C)OC1=O)c1ccccc1.
What is the InChIKey of (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is NTDXPVZQQSGYLX-SANMLTNESA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-5-17-27(21-9-7-6-8-10-21)24-23(29)18-26(19(2)3,31-25(24)30)16-15-20-11-13-22(28)14-12-20/h6-14,19,28-29H,4-5,15-18H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
(2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 423.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54689276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).