2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid

C25H25NO4 — CID 15428700

IUPAC2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H25NO4/c27-24(28)19-29-23-16-9-11-20(18-23)10-7-8-17-26-30-25(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-6,9,11-18,25H,7-8,10,19H2,(H,27,28)/b26-17+
InChIKeyKXZPCBWWZYKPAF-YZSQISJMSA-N
MW403.48 g/mol
LogP5.26
Rot. Bonds11

About 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid

2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid (PubChem CID 15428700) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid
PubChem CID15428700
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H25NO4/c27-24(28)19-29-23-16-9-11-20(18-23)10-7-8-17-26-30-25(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-6,9,11-18,25H,7-8,10,19H2,(H,27,28)/b26-17+
InChIKeyKXZPCBWWZYKPAF-YZSQISJMSA-N
XLogP5.26
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.26
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-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid (CID 15428700) is 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid?
The InChIKey is KXZPCBWWZYKPAF-YZSQISJMSA-N. The full InChI is InChI=1S/C25H25NO4/c27-24(28)19-29-23-16-9-11-20(18-23)10-7-8-17-26-30-25(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-6,9,11-18,25H,7-8,10,19H2,(H,27,28)/b26-17+.
What are the key properties of 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid?
2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4E)-4-benzhydryloxyiminobutyl]phenoxy]acetic acid is sourced from PubChem (CID 15428700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).