3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid

C22H19F2NO3 — CID 170945256

IUPAC3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(Nc1cccc(OC(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19F2NO3/c23-22(24)28-19-8-4-7-18(13-19)25-20(14-21(26)27)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-13,20,22,25H,14H2,(H,26,27)
InChIKeyIRNKCUNNTVLZJM-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.58
Rot. Bonds8

About 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid

3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 170945256) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid
PubChem CID170945256
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(Nc1cccc(OC(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19F2NO3/c23-22(24)28-19-8-4-7-18(13-19)25-20(14-21(26)27)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-13,20,22,25H,14H2,(H,26,27)
InChIKeyIRNKCUNNTVLZJM-UHFFFAOYSA-N
XLogP5.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid (CID 170945256) is 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(Nc1cccc(OC(F)F)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is IRNKCUNNTVLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c23-22(24)28-19-8-4-7-18(13-19)25-20(14-21(26)27)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-13,20,22,25H,14H2,(H,26,27).
What are the key properties of 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid?
3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 383.39 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)anilino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 170945256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).