3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride

C28H33ClFNO4 — CID 57413376

IUPAC3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.Cl
InChIInChI=1S/C28H32FNO4.ClH/c1-4-33-12-13-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32;/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32);1H
InChIKeyVIGZKOVIECVYOJ-UHFFFAOYSA-N
MW502.03 g/mol
LogP6.58
Rot. Bonds12

About 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride

3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride (PubChem CID 57413376) has the molecular formula C28H33ClFNO4 and a molecular weight of 502.03 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride
PubChem CID57413376
Molecular FormulaC28H33ClFNO4
Molecular Weight502.03 g/mol
Exact Mass501.21
IUPAC Name3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.Cl
InChIInChI=1S/C28H32FNO4.ClH/c1-4-33-12-13-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32;/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32);1H
InChIKeyVIGZKOVIECVYOJ-UHFFFAOYSA-N
XLogP6.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 56.58
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]-2-fluorophenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride (CID 57413376) is 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.Cl.
What is the InChIKey of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride?
The InChIKey is VIGZKOVIECVYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4.ClH/c1-4-33-12-13-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32;/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32);1H.
What are the key properties of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride?
3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid;hydrochloride has a molecular weight of 502.03 g/mol, XLogP of 6.58, 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]-2-fluorophenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 57413376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).