2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one

C25H25NO4 — CID 46837882

IUPAC2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one
SMILESO=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C25H25NO4/c27-21-14-8-7-13-20(21)25(26-19-11-5-2-6-12-19)23-15-22(28)24(17-30-23)29-16-18-9-3-1-4-10-18/h1-6,9-12,15,17,20,25-26H,7-8,13-14,16H2/t20-,25-/m0/s1
InChIKeyLGIZIYGZOXXESW-CPJSRVTESA-N
MW403.48 g/mol
LogP5.13
Rot. Bonds7

About 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one

2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one (PubChem CID 46837882) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one
PubChem CID46837882
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one
SMILESO=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C25H25NO4/c27-21-14-8-7-13-20(21)25(26-19-11-5-2-6-12-19)23-15-22(28)24(17-30-23)29-16-18-9-3-1-4-10-18/h1-6,9-12,15,17,20,25-26H,7-8,13-14,16H2/t20-,25-/m0/s1
InChIKeyLGIZIYGZOXXESW-CPJSRVTESA-N
XLogP5.13
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[anilino-(2-bromophenyl)methyl]cyclohexan-1-one
CID 141404305
(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
CID 102075036
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one
CID 901645
N-(1-benzylpiperidin-4-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227002
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one (CID 46837882) is 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one is O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1cc(=O)c(OCc2ccccc2)co1.
What is the InChIKey of 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one?
The InChIKey is LGIZIYGZOXXESW-CPJSRVTESA-N. The full InChI is InChI=1S/C25H25NO4/c27-21-14-8-7-13-20(21)25(26-19-11-5-2-6-12-19)23-15-22(28)24(17-30-23)29-16-18-9-3-1-4-10-18/h1-6,9-12,15,17,20,25-26H,7-8,13-14,16H2/t20-,25-/m0/s1.
What are the key properties of 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one?
2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one has a molecular weight of 403.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 46837882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).