2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid

C24H23FN2O5 — CID 155530636

IUPAC2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid
SMILESCO/N=C(\COc1ccc(CNc2ccc(OCC(=O)O)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C24H23FN2O5/c1-30-27-22(18-5-3-2-4-6-18)15-31-20-10-7-17(8-11-20)14-26-19-9-12-23(21(25)13-19)32-16-24(28)29/h2-13,26H,14-16H2,1H3,(H,28,29)/b27-22+
InChIKeyYZYWGJNLGRWJND-HPNDGRJYSA-N
MW438.46 g/mol
LogP4.33
Rot. Bonds11

About 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid

2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid (PubChem CID 155530636) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid
PubChem CID155530636
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid
SMILESCO/N=C(\COc1ccc(CNc2ccc(OCC(=O)O)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C24H23FN2O5/c1-30-27-22(18-5-3-2-4-6-18)15-31-20-10-7-17(8-11-20)14-26-19-9-12-23(21(25)13-19)32-16-24(28)29/h2-13,26H,14-16H2,1H3,(H,28,29)/b27-22+
InChIKeyYZYWGJNLGRWJND-HPNDGRJYSA-N
XLogP4.33
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid (CID 155530636) is 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid is CO/N=C(\COc1ccc(CNc2ccc(OCC(=O)O)c(F)c2)cc1)c1ccccc1.
What is the InChIKey of 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid?
The InChIKey is YZYWGJNLGRWJND-HPNDGRJYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-30-27-22(18-5-3-2-4-6-18)15-31-20-10-7-17(8-11-20)14-26-19-9-12-23(21(25)13-19)32-16-24(28)29/h2-13,26H,14-16H2,1H3,(H,28,29)/b27-22+.
What are the key properties of 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid?
2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid has a molecular weight of 438.46 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 155530636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).