methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate

C30H27BrN2O2 — CID 139122692

IUPACmethyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate
SMILESCOC(=O)[C@](/C=N/N(c1ccccc1)c1ccccc1)(Cc1ccc(Br)cc1)c1ccc(C)cc1
InChIInChI=1S/C30H27BrN2O2/c1-23-13-17-25(18-14-23)30(29(34)35-2,21-24-15-19-26(31)20-16-24)22-32-33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20,22H,21H2,1-2H3/b32-22+/t30-/m0/s1
InChIKeyUEVHPTFLCUHNST-UMGQPVNOSA-N
MW527.46 g/mol
LogP7.24
Rot. Bonds8

About methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate

methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate (PubChem CID 139122692) has the molecular formula C30H27BrN2O2 and a molecular weight of 527.46 g/mol. Its IUPAC name is methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate
PubChem CID139122692
Molecular FormulaC30H27BrN2O2
Molecular Weight527.46 g/mol
Exact Mass526.13
IUPAC Namemethyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate
SMILESCOC(=O)[C@](/C=N/N(c1ccccc1)c1ccccc1)(Cc1ccc(Br)cc1)c1ccc(C)cc1
InChIInChI=1S/C30H27BrN2O2/c1-23-13-17-25(18-14-23)30(29(34)35-2,21-24-15-19-26(31)20-16-24)22-32-33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20,22H,21H2,1-2H3/b32-22+/t30-/m0/s1
InChIKeyUEVHPTFLCUHNST-UMGQPVNOSA-N
XLogP7.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate
CID 102502766
methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate
CID 134948255
methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
CID 102502760
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
CID 172715255
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
CID 87833882
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate?
The IUPAC name of methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate (CID 139122692) is methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate is COC(=O)[C@](/C=N/N(c1ccccc1)c1ccccc1)(Cc1ccc(Br)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate?
The InChIKey is UEVHPTFLCUHNST-UMGQPVNOSA-N. The full InChI is InChI=1S/C30H27BrN2O2/c1-23-13-17-25(18-14-23)30(29(34)35-2,21-24-15-19-26(31)20-16-24)22-32-33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20,22H,21H2,1-2H3/b32-22+/t30-/m0/s1.
What are the key properties of methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate?
methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate has a molecular weight of 527.46 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate is sourced from PubChem (CID 139122692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).