2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid

C26H27NO4 — CID 25115788

IUPAC2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCOC(Cc1cccc(/C(C)=N/OCc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO4/c1-3-30-25(26(28)29)17-21-8-7-11-24(16-21)19(2)27-31-18-20-12-14-23(15-13-20)22-9-5-4-6-10-22/h4-16,25H,3,17-18H2,1-2H3,(H,28,29)/b27-19+
InChIKeyQXCMUCVIBLVPJY-ZXVVBBHZSA-N
MW417.51 g/mol
LogP5.33
Rot. Bonds10

About 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid

2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid (PubChem CID 25115788) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
PubChem CID25115788
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCOC(Cc1cccc(/C(C)=N/OCc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO4/c1-3-30-25(26(28)29)17-21-8-7-11-24(16-21)19(2)27-31-18-20-12-14-23(15-13-20)22-9-5-4-6-10-22/h4-16,25H,3,17-18H2,1-2H3,(H,28,29)/b27-19+
InChIKeyQXCMUCVIBLVPJY-ZXVVBBHZSA-N
XLogP5.33
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
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

(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219180
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 72534054
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
CID 87892824
(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
CID 18388874
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
CID 73433317
3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 142193325
2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
CID 73005049

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid (CID 25115788) is 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid is CCOC(Cc1cccc(/C(C)=N/OCc2ccc(-c3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
The InChIKey is QXCMUCVIBLVPJY-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H27NO4/c1-3-30-25(26(28)29)17-21-8-7-11-24(16-21)19(2)27-31-18-20-12-14-23(15-13-20)22-9-5-4-6-10-22/h4-16,25H,3,17-18H2,1-2H3,(H,28,29)/b27-19+.
What are the key properties of 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid?
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 25115788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).