(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one

C25H30N2O3 — CID 58255214

IUPAC(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one
SMILESCc1ncoc1-c1ccc([C@@H](CCO)CC(=O)Cc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C25H30N2O3/c1-17-24(30-16-27-17)20-7-10-23(26-15-20)19(11-12-28)14-22(29)13-18-5-8-21(9-6-18)25(2,3)4/h5-10,15-16,19,28H,11-14H2,1-4H3/t19-/m0/s1
InChIKeyIOGZONUEJBPPCY-IBGZPJMESA-N
MW406.53 g/mol
LogP5.01
Rot. Bonds8

About (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one

(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one (PubChem CID 58255214) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one.

Molecular Properties

Compound Name(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one
PubChem CID58255214
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one
SMILESCc1ncoc1-c1ccc([C@@H](CCO)CC(=O)Cc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C25H30N2O3/c1-17-24(30-16-27-17)20-7-10-23(26-15-20)19(11-12-28)14-22(29)13-18-5-8-21(9-6-18)25(2,3)4/h5-10,15-16,19,28H,11-14H2,1-4H3/t19-/m0/s1
InChIKeyIOGZONUEJBPPCY-IBGZPJMESA-N
XLogP5.01
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one?
The IUPAC name of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one (CID 58255214) is (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one.
What is the SMILES notation for (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one?
The canonical SMILES for (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one is Cc1ncoc1-c1ccc([C@@H](CCO)CC(=O)Cc2ccc(C(C)(C)C)cc2)nc1.
What is the InChIKey of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one?
The InChIKey is IOGZONUEJBPPCY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17-24(30-16-27-17)20-7-10-23(26-15-20)19(11-12-28)14-22(29)13-18-5-8-21(9-6-18)25(2,3)4/h5-10,15-16,19,28H,11-14H2,1-4H3/t19-/m0/s1.
What are the key properties of (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one?
(4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one has a molecular weight of 406.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-tert-butylphenyl)-6-hydroxy-4-[5-(4-methyl-1,3-oxazol-5-yl)-2-pyridinyl]hexan-2-one is sourced from PubChem (CID 58255214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).