2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C27H26N2O4 — CID 57212517

IUPAC2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCONC(=Cc1cccnc1)c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-27(31)19-32-26-13-5-11-23-21(10-4-12-24(23)26)14-16-33-29-25(22-8-2-1-3-9-22)17-20-7-6-15-28-18-20/h1-3,5-11,13,15,17-18,29H,4,12,14,16,19H2,(H,30,31)
InChIKeyVPVWTKVRBJKATD-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.98
Rot. Bonds10

About 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57212517) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID57212517
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCONC(=Cc1cccnc1)c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-27(31)19-32-26-13-5-11-23-21(10-4-12-24(23)26)14-16-33-29-25(22-8-2-1-3-9-22)17-20-7-6-15-28-18-20/h1-3,5-11,13,15,17-18,29H,4,12,14,16,19H2,(H,30,31)
InChIKeyVPVWTKVRBJKATD-UHFFFAOYSA-N
XLogP4.98
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 57212517) is 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC=C2CCONC(=Cc1cccnc1)c1ccccc1.
What is the InChIKey of 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is VPVWTKVRBJKATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-27(31)19-32-26-13-5-11-23-21(10-4-12-24(23)26)14-16-33-29-25(22-8-2-1-3-9-22)17-20-7-6-15-28-18-20/h1-3,5-11,13,15,17-18,29H,4,12,14,16,19H2,(H,30,31).
What are the key properties of 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57212517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).