[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

C20H22ClNO4 — CID 7811497

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1cc(C)c(Cl)cc1OC)c1ccccc1
InChIInChI=1S/C20H22ClNO4/c1-4-15(14-8-6-5-7-9-14)20(24)26-12-19(23)22-17-10-13(2)16(21)11-18(17)25-3/h5-11,15H,4,12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyMISHCCJPZAJACN-HNNXBMFYSA-N
MW375.85 g/mol
LogP4.33
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 7811497) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID7811497
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1cc(C)c(Cl)cc1OC)c1ccccc1
InChIInChI=1S/C20H22ClNO4/c1-4-15(14-8-6-5-7-9-14)20(24)26-12-19(23)22-17-10-13(2)16(21)11-18(17)25-3/h5-11,15H,4,12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyMISHCCJPZAJACN-HNNXBMFYSA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-3-phenylbutanamide
CID 4262485
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336461
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777195
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
3-[(2-amino-2-phenylacetyl)amino]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 119341638
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893
(3S)-3-acetamido-N-(4-chloro-2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2564213
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-phenylphenoxy)acetamide
CID 1189115

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 7811497) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1cc(C)c(Cl)cc1OC)c1ccccc1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is MISHCCJPZAJACN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-4-15(14-8-6-5-7-9-14)20(24)26-12-19(23)22-17-10-13(2)16(21)11-18(17)25-3/h5-11,15H,4,12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 375.85 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 7811497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).