[2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C23H22ClNO4 — CID 8951871

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3cc(Cl)ccc3C)ccc2c1
InChIInChI=1S/C23H22ClNO4/c1-14-4-8-19(24)12-21(14)25-22(26)13-29-23(27)15(2)16-5-6-18-11-20(28-3)9-7-17(18)10-16/h4-12,15H,13H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKeyZZPXRNGCSAZEAZ-HNNXBMFYSA-N
MW411.89 g/mol
LogP5.10
Rot. Bonds6

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 8951871) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID8951871
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3cc(Cl)ccc3C)ccc2c1
InChIInChI=1S/C23H22ClNO4/c1-14-4-8-19(24)12-21(14)25-22(26)13-29-23(27)15(2)16-5-6-18-11-20(28-3)9-7-17(18)10-16/h4-12,15H,13H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKeyZZPXRNGCSAZEAZ-HNNXBMFYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951836
(2-anilino-2-oxoethyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951841
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 4773315
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705565
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952748
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952145
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951977
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952389
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
N-(5-chloro-2-methylphenyl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
CID 9053943
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9053942
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951919

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 8951871) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3cc(Cl)ccc3C)ccc2c1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is ZZPXRNGCSAZEAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-14-4-8-19(24)12-21(14)25-22(26)13-29-23(27)15(2)16-5-6-18-11-20(28-3)9-7-17(18)10-16/h4-12,15H,13H2,1-3H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 411.89 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 8951871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).