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

C21H23ClFNO4 — CID 137333427

IUPACmethyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23ClFNO4/c1-15(21(25)26-2)24-28-14-18(10-17-8-9-20(23)19(22)11-17)13-27-12-16-6-4-3-5-7-16/h3-9,11,18H,10,12-14H2,1-2H3/b24-15+
InChIKeyMLHFELHXDFHGDM-BUVRLJJBSA-N
MW407.87 g/mol
LogP4.42
Rot. Bonds10

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

methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate (PubChem CID 137333427) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
PubChem CID137333427
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Namemethyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23ClFNO4/c1-15(21(25)26-2)24-28-14-18(10-17-8-9-20(23)19(22)11-17)13-27-12-16-6-4-3-5-7-16/h3-9,11,18H,10,12-14H2,1-2H3/b24-15+
InChIKeyMLHFELHXDFHGDM-BUVRLJJBSA-N
XLogP4.42
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The IUPAC name of methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate (CID 137333427) is methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate.
What is the SMILES notation for methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The canonical SMILES for methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate is COC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
The InChIKey is MLHFELHXDFHGDM-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-15(21(25)26-2)24-28-14-18(10-17-8-9-20(23)19(22)11-17)13-27-12-16-6-4-3-5-7-16/h3-9,11,18H,10,12-14H2,1-2H3/b24-15+.
What are the key properties of methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate?
methyl (2E)-2-[2-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate has a molecular weight of 407.87 g/mol, XLogP of 4.42, 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-[(3-chloro-4-fluorophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate is sourced from PubChem (CID 137333427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).