6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

C23H17Cl2FN2O3 — CID 11408508

IUPAC6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3Cl)CCC2)n1
InChIInChI=1S/C23H17Cl2FN2O3/c24-14-5-7-22(31-12-13-4-6-15(26)9-19(13)25)18(8-14)16-2-1-3-17(16)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30)
InChIKeyLTUHWOCDNQNBAF-UHFFFAOYSA-N
MW459.30 g/mol
LogP6.29
Rot. Bonds6

About 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 11408508) has the molecular formula C23H17Cl2FN2O3 and a molecular weight of 459.30 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID11408508
Molecular FormulaC23H17Cl2FN2O3
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3Cl)CCC2)n1
InChIInChI=1S/C23H17Cl2FN2O3/c24-14-5-7-22(31-12-13-4-6-15(26)9-19(13)25)18(8-14)16-2-1-3-17(16)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30)
InChIKeyLTUHWOCDNQNBAF-UHFFFAOYSA-N
XLogP6.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 11408508) is 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.
What is the InChIKey of 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is LTUHWOCDNQNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O3/c24-14-5-7-22(31-12-13-4-6-15(26)9-19(13)25)18(8-14)16-2-1-3-17(16)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30).
What are the key properties of 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 459.30 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 11408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).