2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid

C26H27NO6 — CID 90709110

IUPAC2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid
SMILESCONC(=COc1cc(CC(=O)O)cc(OC(C)C)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H27NO6/c1-18(2)32-24-13-19(14-26(28)29)12-23(16-24)31-17-25(27-30-3)20-8-7-11-22(15-20)33-21-9-5-4-6-10-21/h4-13,15-18,27H,14H2,1-3H3,(H,28,29)
InChIKeyNHJHNBYSIWKRQB-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.42
Rot. Bonds11

About 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid

2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid (PubChem CID 90709110) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid
PubChem CID90709110
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid
SMILESCONC(=COc1cc(CC(=O)O)cc(OC(C)C)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H27NO6/c1-18(2)32-24-13-19(14-26(28)29)12-23(16-24)31-17-25(27-30-3)20-8-7-11-22(15-20)33-21-9-5-4-6-10-21/h4-13,15-18,27H,14H2,1-3H3,(H,28,29)
InChIKeyNHJHNBYSIWKRQB-UHFFFAOYSA-N
XLogP5.42
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
CID 142688168
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
(3-phenoxyphenyl) 2-methylpropanoate
CID 175210389
2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid
CID 71213055
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
2-(3-phenoxyphenoxy)propanehydrazide
CID 63576934
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid (CID 90709110) is 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid is CONC(=COc1cc(CC(=O)O)cc(OC(C)C)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid?
The InChIKey is NHJHNBYSIWKRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-18(2)32-24-13-19(14-26(28)29)12-23(16-24)31-17-25(27-30-3)20-8-7-11-22(15-20)33-21-9-5-4-6-10-21/h4-13,15-18,27H,14H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid?
2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid has a molecular weight of 449.50 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid is sourced from PubChem (CID 90709110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).