2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid

C27H29NO6 — CID 73005049

IUPAC2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
SMILESCCON=C(COc1cccc(CC(OCC)C(=O)O)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29NO6/c1-3-31-26(27(29)30)18-20-9-8-12-24(17-20)32-19-25(28-33-4-2)21-13-15-23(16-14-21)34-22-10-6-5-7-11-22/h5-17,26H,3-4,18-19H2,1-2H3,(H,29,30)
InChIKeyRIZXBOUTBMVRPP-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.33
Rot. Bonds13

About 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid (PubChem CID 73005049) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
PubChem CID73005049
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
SMILESCCON=C(COc1cccc(CC(OCC)C(=O)O)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29NO6/c1-3-31-26(27(29)30)18-20-9-8-12-24(17-20)32-19-25(28-33-4-2)21-13-15-23(16-14-21)34-22-10-6-5-7-11-22/h5-17,26H,3-4,18-19H2,1-2H3,(H,29,30)
InChIKeyRIZXBOUTBMVRPP-UHFFFAOYSA-N
XLogP5.33
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
CID 87892824
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid (CID 73005049) is 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid is CCON=C(COc1cccc(CC(OCC)C(=O)O)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is RIZXBOUTBMVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-3-31-26(27(29)30)18-20-9-8-12-24(17-20)32-19-25(28-33-4-2)21-13-15-23(16-14-21)34-22-10-6-5-7-11-22/h5-17,26H,3-4,18-19H2,1-2H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 73005049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).