2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid

C28H29NO7 — CID 144798742

IUPAC2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCON=C(COc1ccc(COc2ccc(C3(CC(=O)O)COC3)cc2)cc1)c1cccc(OC)c1
InChIInChI=1S/C28H29NO7/c1-32-25-5-3-4-21(14-25)26(29-33-2)17-36-23-10-6-20(7-11-23)16-35-24-12-8-22(9-13-24)28(15-27(30)31)18-34-19-28/h3-14H,15-19H2,1-2H3,(H,30,31)
InChIKeyRKDWMKZQCQJZAV-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.45
Rot. Bonds12

About 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid (PubChem CID 144798742) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
PubChem CID144798742
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCON=C(COc1ccc(COc2ccc(C3(CC(=O)O)COC3)cc2)cc1)c1cccc(OC)c1
InChIInChI=1S/C28H29NO7/c1-32-25-5-3-4-21(14-25)26(29-33-2)17-36-23-10-6-20(7-11-23)16-35-24-12-8-22(9-13-24)28(15-27(30)31)18-34-19-28/h3-14H,15-19H2,1-2H3,(H,30,31)
InChIKeyRKDWMKZQCQJZAV-UHFFFAOYSA-N
XLogP4.45
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid
CID 173494500
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-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 87111511
3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 86695752
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640643
2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56639925

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid (CID 144798742) is 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid is CON=C(COc1ccc(COc2ccc(C3(CC(=O)O)COC3)cc2)cc1)c1cccc(OC)c1.
What is the InChIKey of 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is RKDWMKZQCQJZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-25-5-3-4-21(14-25)26(29-33-2)17-36-23-10-6-20(7-11-23)16-35-24-12-8-22(9-13-24)28(15-27(30)31)18-34-19-28/h3-14H,15-19H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 491.54 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 144798742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).