amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate

C24H21ClFN2O3+ — CID 146757698

IUPACamino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate
SMILESNOC(=O)c1cccc(C2=C(c3cc(F)ccc3OCc3ccc(Cl)cc3)CCC2)[nH+]1
InChIInChI=1S/C24H20ClFN2O3/c25-16-9-7-15(8-10-16)14-30-23-12-11-17(26)13-20(23)18-3-1-4-19(18)21-5-2-6-22(28-21)24(29)31-27/h2,5-13H,1,3-4,14,27H2/p+1
InChIKeyDWSLLLWSBBMWGH-UHFFFAOYSA-O
MW439.89 g/mol
LogP5.00
Rot. Bonds6

About amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate

amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate (PubChem CID 146757698) has the molecular formula C24H21ClFN2O3+ and a molecular weight of 439.89 g/mol. Its IUPAC name is amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameamino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate
PubChem CID146757698
Molecular FormulaC24H21ClFN2O3+
Molecular Weight439.89 g/mol
Exact Mass439.12
IUPAC Nameamino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate
SMILESNOC(=O)c1cccc(C2=C(c3cc(F)ccc3OCc3ccc(Cl)cc3)CCC2)[nH+]1
InChIInChI=1S/C24H20ClFN2O3/c25-16-9-7-15(8-10-16)14-30-23-12-11-17(26)13-20(23)18-3-1-4-19(18)21-5-2-6-22(28-21)24(29)31-27/h2,5-13H,1,3-4,14,27H2/p+1
InChIKeyDWSLLLWSBBMWGH-UHFFFAOYSA-O
XLogP5.00
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate?
The IUPAC name of amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate (CID 146757698) is amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate is NOC(=O)c1cccc(C2=C(c3cc(F)ccc3OCc3ccc(Cl)cc3)CCC2)[nH+]1.
What is the InChIKey of amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate?
The InChIKey is DWSLLLWSBBMWGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClFN2O3/c25-16-9-7-15(8-10-16)14-30-23-12-11-17(26)13-20(23)18-3-1-4-19(18)21-5-2-6-22(28-21)24(29)31-27/h2,5-13H,1,3-4,14,27H2/p+1.
What are the key properties of amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate?
amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate has a molecular weight of 439.89 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 6-[2-[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]cyclopenten-1-yl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 146757698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).