3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid

C25H26N2O4 — CID 56639921

IUPAC3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-30-27-24(21-5-3-2-4-6-21)18-31-23-14-9-20(10-15-23)17-26-22-12-7-19(8-13-22)11-16-25(28)29/h2-10,12-15,26H,11,16-18H2,1H3,(H,28,29)/b27-24+
InChIKeyMKFYTYUOCGWGHM-SOYKGTTHSA-N
MW418.49 g/mol
LogP4.75
Rot. Bonds11

About 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid

3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 56639921) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
PubChem CID56639921
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-30-27-24(21-5-3-2-4-6-21)18-31-23-14-9-20(10-15-23)17-26-22-12-7-19(8-13-22)11-16-25(28)29/h2-10,12-15,26H,11,16-18H2,1H3,(H,28,29)/b27-24+
InChIKeyMKFYTYUOCGWGHM-SOYKGTTHSA-N
XLogP4.75
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}

Analyze 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid
CID 88581480
3-[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]propanoic acid
CID 123669247
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640643
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
methyl 5-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-2-oxo-1,3-dioxolane-4-carboxylate
CID 87106347
N-[4-[(4-methoxyphenyl)methylamino]phenyl]-2-phenoxyacetamide
CID 112982725
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid (CID 56639921) is 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid is CO/N=C(\COc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is MKFYTYUOCGWGHM-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-27-24(21-5-3-2-4-6-21)18-31-23-14-9-20(10-15-23)17-26-22-12-7-19(8-13-22)11-16-25(28)29/h2-10,12-15,26H,11,16-18H2,1H3,(H,28,29)/b27-24+.
What are the key properties of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 56639921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).