methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate

C26H27NO7 — CID 123693725

IUPACmethyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate
SMILESCONC(=COc1ccc(COc2ccc(C(O)C(O)C(=O)OC)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO7/c1-31-26(30)25(29)24(28)20-10-14-22(15-11-20)33-16-18-8-12-21(13-9-18)34-17-23(27-32-2)19-6-4-3-5-7-19/h3-15,17,24-25,27-29H,16H2,1-2H3
InChIKeyHFDAXXHOVRGVNI-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.36
Rot. Bonds11

About methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate

methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 123693725) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID123693725
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Namemethyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate
SMILESCONC(=COc1ccc(COc2ccc(C(O)C(O)C(=O)OC)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO7/c1-31-26(30)25(29)24(28)20-10-14-22(15-11-20)33-16-18-8-12-21(13-9-18)34-17-23(27-32-2)19-6-4-3-5-7-19/h3-15,17,24-25,27-29H,16H2,1-2H3
InChIKeyHFDAXXHOVRGVNI-UHFFFAOYSA-N
XLogP3.36
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]methanol
CID 123713714
ethyl 3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-2-methyl-3-phenylpropanoate
CID 123934431
4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]benzaldehyde
CID 123442241
2-methoxy-4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]benzaldehyde
CID 123326670
methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 123154378
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydroxypropanoate
CID 171865239
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate (CID 123693725) is methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate is CONC(=COc1ccc(COc2ccc(C(O)C(O)C(=O)OC)cc2)cc1)c1ccccc1.
What is the InChIKey of methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is HFDAXXHOVRGVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-31-26(30)25(29)24(28)20-10-14-22(15-11-20)33-16-18-8-12-21(13-9-18)34-17-23(27-32-2)19-6-4-3-5-7-19/h3-15,17,24-25,27-29H,16H2,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate?
methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 465.50 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 123693725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).