3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid

C28H31F2NO4 — CID 23157272

IUPAC3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)(F)C(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C28H31F2NO4/c1-4-34-12-13-35-25-14-19(2)26(20(3)15-25)23-7-5-6-22(16-23)18-31-24-10-8-21(9-11-24)17-28(29,30)27(32)33/h5-11,14-16,31H,4,12-13,17-18H2,1-3H3,(H,32,33)
InChIKeyYWZGNZZEYIBDTL-UHFFFAOYSA-N
MW483.56 g/mol
LogP6.26
Rot. Bonds12

About 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid

3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid (PubChem CID 23157272) has the molecular formula C28H31F2NO4 and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid
PubChem CID23157272
Molecular FormulaC28H31F2NO4
Molecular Weight483.56 g/mol
Exact Mass483.22
IUPAC Name3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)(F)C(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C28H31F2NO4/c1-4-34-12-13-35-25-14-19(2)26(20(3)15-25)23-7-5-6-22(16-23)18-31-24-10-8-21(9-11-24)17-28(29,30)27(32)33/h5-11,14-16,31H,4,12-13,17-18H2,1-3H3,(H,32,33)
InChIKeyYWZGNZZEYIBDTL-UHFFFAOYSA-N
XLogP6.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid (CID 23157272) is 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)(F)C(=O)O)cc3)c2)c(C)c1.
What is the InChIKey of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid?
The InChIKey is YWZGNZZEYIBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO4/c1-4-34-12-13-35-25-14-19(2)26(20(3)15-25)23-7-5-6-22(16-23)18-31-24-10-8-21(9-11-24)17-28(29,30)27(32)33/h5-11,14-16,31H,4,12-13,17-18H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid?
3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid has a molecular weight of 483.56 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23157272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).