2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid

C28H28FNO4 — CID 87833653

IUPAC2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCO/N=C(\CC2CCC2)c2ccc(-c3ccccc3)cc2)c1F
InChIInChI=1S/C28H28FNO4/c29-28-24(19-27(31)32)10-5-11-26(28)33-16-17-34-30-25(18-20-6-4-7-20)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h1-3,5,8-15,20H,4,6-7,16-19H2,(H,31,32)/b30-25+
InChIKeyQXDIYIOOSHIHTN-QCWLDUFUSA-N
MW461.53 g/mol
LogP6.11
Rot. Bonds11

About 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid

2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid (PubChem CID 87833653) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid
PubChem CID87833653
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCO/N=C(\CC2CCC2)c2ccc(-c3ccccc3)cc2)c1F
InChIInChI=1S/C28H28FNO4/c29-28-24(19-27(31)32)10-5-11-26(28)33-16-17-34-30-25(18-20-6-4-7-20)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h1-3,5,8-15,20H,4,6-7,16-19H2,(H,31,32)/b30-25+
InChIKeyQXDIYIOOSHIHTN-QCWLDUFUSA-N
XLogP6.11
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.11
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-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid (CID 87833653) is 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid is O=C(O)Cc1cccc(OCCO/N=C(\CC2CCC2)c2ccc(-c3ccccc3)cc2)c1F.
What is the InChIKey of 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
The InChIKey is QXDIYIOOSHIHTN-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H28FNO4/c29-28-24(19-27(31)32)10-5-11-26(28)33-16-17-34-30-25(18-20-6-4-7-20)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h1-3,5,8-15,20H,4,6-7,16-19H2,(H,31,32)/b30-25+.
What are the key properties of 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid has a molecular weight of 461.53 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 87833653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).