methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H28ClNO4 — CID 59578622

IUPACmethyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H28ClNO4/c1-8-17(26)20-13(2)18(15-9-11-16(24)12-10-15)19(14(3)25-20)21(22(27)28-7)29-23(4,5)6/h9-12,21H,8H2,1-7H3/t21-/m0/s1
InChIKeyLVGWUAJUWNGFQO-NRFANRHFSA-N
MW417.93 g/mol
LogP5.64
Rot. Bonds6

About methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 59578622) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID59578622
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Namemethyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H28ClNO4/c1-8-17(26)20-13(2)18(15-9-11-16(24)12-10-15)19(14(3)25-20)21(22(27)28-7)29-23(4,5)6/h9-12,21H,8H2,1-7H3/t21-/m0/s1
InChIKeyLVGWUAJUWNGFQO-NRFANRHFSA-N
XLogP5.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 59578622) is methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LVGWUAJUWNGFQO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-8-17(26)20-13(2)18(15-9-11-16(24)12-10-15)19(14(3)25-20)21(22(27)28-7)29-23(4,5)6/h9-12,21H,8H2,1-7H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 417.93 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-propanoyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 59578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).