2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H27NO4 — CID 10320441

IUPAC2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H27NO4/c29-26(30)19-31-25-13-7-12-23-18-20(14-15-24(23)25)16-17-28-32-27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,17,20,27H,14-16,18-19H2,(H,29,30)/b28-17+
InChIKeyKHZVLIGYCOKVNA-OGLMXYFKSA-N
MW429.52 g/mol
LogP5.44
Rot. Bonds9

About 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 10320441) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID10320441
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H27NO4/c29-26(30)19-31-25-13-7-12-23-18-20(14-15-24(23)25)16-17-28-32-27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,17,20,27H,14-16,18-19H2,(H,29,30)/b28-17+
InChIKeyKHZVLIGYCOKVNA-OGLMXYFKSA-N
XLogP5.44
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 10320441) is 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is KHZVLIGYCOKVNA-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H27NO4/c29-26(30)19-31-25-13-7-12-23-18-20(14-15-24(23)25)16-17-28-32-27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,17,20,27H,14-16,18-19H2,(H,29,30)/b28-17+.
What are the key properties of 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 429.52 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2E)-2-benzhydryloxyiminoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 10320441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).