methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate

C21H17Cl2NO3 — CID 118106583

IUPACmethyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2Cl)cc1=O
InChIInChI=1S/C21H17Cl2NO3/c1-27-21(26)19(11-14-5-3-2-4-6-14)24-10-9-15(12-20(24)25)17-13-16(22)7-8-18(17)23/h2-10,12-13,19H,11H2,1H3/t19-/m0/s1
InChIKeyAUDSYHLASMJXIE-IBGZPJMESA-N
MW402.28 g/mol
LogP4.78
Rot. Bonds5

About methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate

methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate (PubChem CID 118106583) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate
PubChem CID118106583
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Namemethyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2Cl)cc1=O
InChIInChI=1S/C21H17Cl2NO3/c1-27-21(26)19(11-14-5-3-2-4-6-14)24-10-9-15(12-20(24)25)17-13-16(22)7-8-18(17)23/h2-10,12-13,19H,11H2,1H3/t19-/m0/s1
InChIKeyAUDSYHLASMJXIE-IBGZPJMESA-N
XLogP4.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid
CID 126663492
methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 10316701
tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 86300784
ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane
CID 144729150
methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate
CID 140901178
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate
CID 86301385
methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
CID 86301225
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate
CID 122179891
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
CID 134821366
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate (CID 118106583) is methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2Cl)cc1=O.
What is the InChIKey of methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate?
The InChIKey is AUDSYHLASMJXIE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-27-21(26)19(11-14-5-3-2-4-6-14)24-10-9-15(12-20(24)25)17-13-16(22)7-8-18(17)23/h2-10,12-13,19H,11H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate?
methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate has a molecular weight of 402.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate is sourced from PubChem (CID 118106583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).