2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C27H25NO4 — CID 118727316

IUPAC2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4/c29-26(30)19-31-25-16-8-14-23-20(13-7-15-24(23)25)17-18-32-28-27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,8-14,16H,7,15,17-19H2,(H,29,30)
InChIKeyCZDDMWZOGMIGCL-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.34
Rot. Bonds9

About 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727316) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID118727316
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4/c29-26(30)19-31-25-16-8-14-23-20(13-7-15-24(23)25)17-18-32-28-27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,8-14,16H,7,15,17-19H2,(H,29,30)
InChIKeyCZDDMWZOGMIGCL-UHFFFAOYSA-N
XLogP5.34
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 118727316) is 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is CZDDMWZOGMIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c29-26(30)19-31-25-16-8-14-23-20(13-7-15-24(23)25)17-18-32-28-27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,8-14,16H,7,15,17-19H2,(H,29,30).
What are the key properties of 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).