ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate

C20H23Cl2FN2O2 — CID 118190901

IUPACethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
SMILESCCOC(=O)C(C)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NNCl
InChIInChI=1S/C20H23Cl2FN2O2/c1-3-27-20(26)13(2)10-17(24-25-22)11-14-4-6-15(7-5-14)18-12-16(21)8-9-19(18)23/h4-9,12-13,17,24-25H,3,10-11H2,1-2H3/t13?,17-/m0/s1
InChIKeyCJNIGRAGQWGINB-RUINGEJQSA-N
MW413.32 g/mol
LogP4.89
Rot. Bonds9

About ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate

ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate (PubChem CID 118190901) has the molecular formula C20H23Cl2FN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
PubChem CID118190901
Molecular FormulaC20H23Cl2FN2O2
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Nameethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
SMILESCCOC(=O)C(C)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NNCl
InChIInChI=1S/C20H23Cl2FN2O2/c1-3-27-20(26)13(2)10-17(24-25-22)11-14-4-6-15(7-5-14)18-12-16(21)8-9-19(18)23/h4-9,12-13,17,24-25H,3,10-11H2,1-2H3/t13?,17-/m0/s1
InChIKeyCJNIGRAGQWGINB-RUINGEJQSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
CID 126684544
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate?
The IUPAC name of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate (CID 118190901) is ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate.
What is the SMILES notation for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate?
The canonical SMILES for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate is CCOC(=O)C(C)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NNCl.
What is the InChIKey of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate?
The InChIKey is CJNIGRAGQWGINB-RUINGEJQSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O2/c1-3-27-20(26)13(2)10-17(24-25-22)11-14-4-6-15(7-5-14)18-12-16(21)8-9-19(18)23/h4-9,12-13,17,24-25H,3,10-11H2,1-2H3/t13?,17-/m0/s1.
What are the key properties of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate?
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate has a molecular weight of 413.32 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate is sourced from PubChem (CID 118190901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).