2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C28H28N2O4 — CID 57058744

IUPAC2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(C=CCONC(=Cc1cccnc1)c1ccccc1)C2
InChIInChI=1S/C28H28N2O4/c31-28(32)20-33-27-12-4-11-24-17-21(13-14-25(24)27)8-6-16-34-30-26(23-9-2-1-3-10-23)18-22-7-5-15-29-19-22/h1-12,15,18-19,21,30H,13-14,16-17,20H2,(H,31,32)
InChIKeyLSMXYJJSPGHGQO-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.93
Rot. Bonds10

About 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57058744) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID57058744
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(C=CCONC(=Cc1cccnc1)c1ccccc1)C2
InChIInChI=1S/C28H28N2O4/c31-28(32)20-33-27-12-4-11-24-17-21(13-14-25(24)27)8-6-16-34-30-26(23-9-2-1-3-10-23)18-22-7-5-15-29-19-22/h1-12,15,18-19,21,30H,13-14,16-17,20H2,(H,31,32)
InChIKeyLSMXYJJSPGHGQO-UHFFFAOYSA-N
XLogP4.93
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 57058744) is 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(C=CCONC(=Cc1cccnc1)c1ccccc1)C2.
What is the InChIKey of 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is LSMXYJJSPGHGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-28(32)20-33-27-12-4-11-24-17-21(13-14-25(24)27)8-6-16-34-30-26(23-9-2-1-3-10-23)18-22-7-5-15-29-19-22/h1-12,15,18-19,21,30H,13-14,16-17,20H2,(H,31,32).
What are the key properties of 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[(1-phenyl-2-pyridin-3-ylethenyl)amino]oxyprop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57058744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).