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

C21H24N2O6 — CID 137333385

IUPACmethyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O6/c1-16(21(24)27-2)22-29-15-19(14-28-13-18-6-4-3-5-7-18)12-17-8-10-20(11-9-17)23(25)26/h3-11,19H,12-15H2,1-2H3/b22-16+
InChIKeyMWLMZHPAJLCRLG-CJLVFECKSA-N
MW400.43 g/mol
LogP3.54
Rot. Bonds11

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

methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate (PubChem CID 137333385) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
PubChem CID137333385
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O6/c1-16(21(24)27-2)22-29-15-19(14-28-13-18-6-4-3-5-7-18)12-17-8-10-20(11-9-17)23(25)26/h3-11,19H,12-15H2,1-2H3/b22-16+
InChIKeyMWLMZHPAJLCRLG-CJLVFECKSA-N
XLogP3.54
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
CID 137333381
methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate
CID 137333418
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
CID 88758133
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The IUPAC name of methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate (CID 137333385) is methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate.
What is the SMILES notation for methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The canonical SMILES for methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate is COC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The InChIKey is MWLMZHPAJLCRLG-CJLVFECKSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-16(21(24)27-2)22-29-15-19(14-28-13-18-6-4-3-5-7-18)12-17-8-10-20(11-9-17)23(25)26/h3-11,19H,12-15H2,1-2H3/b22-16+.
What are the key properties of methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate has a molecular weight of 400.43 g/mol, XLogP of 3.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate is sourced from PubChem (CID 137333385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).