2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C26H27N3O4 — CID 23355384

IUPAC2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1cccnc1
InChIInChI=1S/C26H27N3O4/c30-25(28-29(20-8-2-1-3-9-20)21-10-6-16-27-17-21)15-14-19-7-4-12-23-22(19)11-5-13-24(23)33-18-26(31)32/h1-3,5-6,8-11,13,16-17,19H,4,7,12,14-15,18H2,(H,28,30)(H,31,32)
InChIKeyIRIOXRKYLCEWFP-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.61
Rot. Bonds9

About 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355384) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355384
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1cccnc1
InChIInChI=1S/C26H27N3O4/c30-25(28-29(20-8-2-1-3-9-20)21-10-6-16-27-17-21)15-14-19-7-4-12-23-22(19)11-5-13-24(23)33-18-26(31)32/h1-3,5-6,8-11,13,16-17,19H,4,7,12,14-15,18H2,(H,28,30)(H,31,32)
InChIKeyIRIOXRKYLCEWFP-UHFFFAOYSA-N
XLogP4.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ono 1301
CID 6536812
2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10455364
(6-{2-[(E)-Phenyl-pyridin-4-yl-methoxyimino]-propyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 15290511
2-[[5-[2-[(Z)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 6324632
5-benzyloxy-8-fluoro-N-(6-isopropylpyridin-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 17854160
5-[[5-(Carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine
CID 66618871
5-[[5-(Carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine
CID 66618932
5-[[5-(Carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine
CID 66619063
5-[[5-(Carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine
CID 67278737
5-[[5-(Carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluoro-3-methylphenyl)pyridine
CID 67278983
5-[[5-(Carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[2-(trifluoromethyl)phenyl]pyridine
CID 67279069
2-[[5-[[6-(2-Fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66618872

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 23355384) is 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1cccnc1.
What is the InChIKey of 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is IRIOXRKYLCEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25(28-29(20-8-2-1-3-9-20)21-10-6-16-27-17-21)15-14-19-7-4-12-23-22(19)11-5-13-24(23)33-18-26(31)32/h1-3,5-6,8-11,13,16-17,19H,4,7,12,14-15,18H2,(H,28,30)(H,31,32).
What are the key properties of 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).