2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid

C28H24FNO3 — CID 58629176

IUPAC2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cccc(-c2ccc(OCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H24FNO3/c29-24-13-9-21(10-14-24)19-33-26-15-11-22(12-16-26)23-7-4-8-25(18-23)30-27(28(31)32)17-20-5-2-1-3-6-20/h1-16,18,27,30H,17,19H2,(H,31,32)
InChIKeyQOLKSQSQGLYTJJ-UHFFFAOYSA-N
MW441.50 g/mol
LogP6.18
Rot. Bonds9

About 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid

2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid (PubChem CID 58629176) has the molecular formula C28H24FNO3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid
PubChem CID58629176
Molecular FormulaC28H24FNO3
Molecular Weight441.50 g/mol
Exact Mass441.17
IUPAC Name2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cccc(-c2ccc(OCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H24FNO3/c29-24-13-9-21(10-14-24)19-33-26-15-11-22(12-16-26)23-7-4-8-25(18-23)30-27(28(31)32)17-20-5-2-1-3-6-20/h1-16,18,27,30H,17,19H2,(H,31,32)
InChIKeyQOLKSQSQGLYTJJ-UHFFFAOYSA-N
XLogP6.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid (CID 58629176) is 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1cccc(-c2ccc(OCc3ccc(F)cc3)cc2)c1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid?
The InChIKey is QOLKSQSQGLYTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO3/c29-24-13-9-21(10-14-24)19-33-26-15-11-22(12-16-26)23-7-4-8-25(18-23)30-27(28(31)32)17-20-5-2-1-3-6-20/h1-16,18,27,30H,17,19H2,(H,31,32).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid?
2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid has a molecular weight of 441.50 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methoxy]phenyl]anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 58629176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).