2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C28H28N2O5 — CID 67785495

IUPAC2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNOC(=O)/C(=C(/N)C(c1ccccc1)c1ccccc1)C1CCc2c(cccc2OCC(=O)O)C1
InChIInChI=1S/C28H28N2O5/c29-27(25(18-8-3-1-4-9-18)19-10-5-2-6-11-19)26(28(33)35-30)21-14-15-22-20(16-21)12-7-13-23(22)34-17-24(31)32/h1-13,21,25H,14-17,29-30H2,(H,31,32)/b27-26+
InChIKeyRCBBXXSPIVDVIN-CYYJNZCTSA-N
MW472.54 g/mol
LogP3.72
Rot. Bonds8

About 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 67785495) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID67785495
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNOC(=O)/C(=C(/N)C(c1ccccc1)c1ccccc1)C1CCc2c(cccc2OCC(=O)O)C1
InChIInChI=1S/C28H28N2O5/c29-27(25(18-8-3-1-4-9-18)19-10-5-2-6-11-19)26(28(33)35-30)21-14-15-22-20(16-21)12-7-13-23(22)34-17-24(31)32/h1-13,21,25H,14-17,29-30H2,(H,31,32)/b27-26+
InChIKeyRCBBXXSPIVDVIN-CYYJNZCTSA-N
XLogP3.72
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355312
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355372
2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19377540
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 70187766
2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57306674
2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67710383
2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 56987796

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 67785495) is 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is NOC(=O)/C(=C(/N)C(c1ccccc1)c1ccccc1)C1CCc2c(cccc2OCC(=O)O)C1.
What is the InChIKey of 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is RCBBXXSPIVDVIN-CYYJNZCTSA-N. The full InChI is InChI=1S/C28H28N2O5/c29-27(25(18-8-3-1-4-9-18)19-10-5-2-6-11-19)26(28(33)35-30)21-14-15-22-20(16-21)12-7-13-23(22)34-17-24(31)32/h1-13,21,25H,14-17,29-30H2,(H,31,32)/b27-26+.
What are the key properties of 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 67785495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).