2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

C28H25F2NO4 — CID 21112848

IUPAC2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESNC(=O)CCc1ccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
InChIInChI=1S/C28H25F2NO4/c29-20-9-4-17(5-10-20)16-35-26-12-11-21(30)15-25(26)23-3-1-2-22(23)19-7-6-18(8-13-27(31)32)24(14-19)28(33)34/h4-7,9-12,14-15H,1-3,8,13,16H2,(H2,31,32)(H,33,34)
InChIKeyUCDHKYSKAZLLFJ-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.75
Rot. Bonds9

About 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 21112848) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID21112848
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESNC(=O)CCc1ccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
InChIInChI=1S/C28H25F2NO4/c29-20-9-4-17(5-10-20)16-35-26-12-11-21(30)15-25(26)23-3-1-2-22(23)19-7-6-18(8-13-27(31)32)24(14-19)28(33)34/h4-7,9-12,14-15H,1-3,8,13,16H2,(H2,31,32)(H,33,34)
InChIKeyUCDHKYSKAZLLFJ-UHFFFAOYSA-N
XLogP5.75
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 21112848) is 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is NC(=O)CCc1ccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is UCDHKYSKAZLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c29-20-9-4-17(5-10-20)16-35-26-12-11-21(30)15-25(26)23-3-1-2-22(23)19-7-6-18(8-13-27(31)32)24(14-19)28(33)34/h4-7,9-12,14-15H,1-3,8,13,16H2,(H2,31,32)(H,33,34).
What are the key properties of 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 477.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 21112848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).