methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate

C21H24BrNO4 — CID 137333381

IUPACmethyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO4/c1-16(21(24)25-2)23-27-15-19(12-17-8-10-20(22)11-9-17)14-26-13-18-6-4-3-5-7-18/h3-11,19H,12-15H2,1-2H3/b23-16+
InChIKeyDJEOKKTYVMDICC-XQNSMLJCSA-N
MW434.33 g/mol
LogP4.39
Rot. Bonds10

About methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate

methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate (PubChem CID 137333381) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
PubChem CID137333381
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namemethyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO4/c1-16(21(24)25-2)23-27-15-19(12-17-8-10-20(22)11-9-17)14-26-13-18-6-4-3-5-7-18/h3-11,19H,12-15H2,1-2H3/b23-16+
InChIKeyDJEOKKTYVMDICC-XQNSMLJCSA-N
XLogP4.39
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
CID 137333385
methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate
CID 137333418
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
2-benzyl-N-methyl-3-phenylmethoxypropan-1-amine
CID 102940419
2-[(4-methylphenyl)methyl]-3-phenylmethoxypropan-1-ol
CID 102940890
ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate
CID 21265696
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830
N-(1-phenyl-2-phenylmethoxyethyl)acetamide
CID 75373023
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
CID 122365191

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The IUPAC name of methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate (CID 137333381) is methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate.
What is the SMILES notation for methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The canonical SMILES for methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate is COC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(Br)cc1.
What is the InChIKey of methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The InChIKey is DJEOKKTYVMDICC-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-16(21(24)25-2)23-27-15-19(12-17-8-10-20(22)11-9-17)14-26-13-18-6-4-3-5-7-18/h3-11,19H,12-15H2,1-2H3/b23-16+.
What are the key properties of methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate has a molecular weight of 434.33 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate is sourced from PubChem (CID 137333381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).