1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane

C28H27BrF3NO — CID 143033890

IUPAC1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane
SMILESC=C(O)c1cccc(C2=C(c3cc(Br)ccc3CCc3c(F)ccc(F)c3F)CCC2)n1.CC
InChIInChI=1S/C26H21BrF3NO.C2H6/c1-15(32)24-6-3-7-25(31-24)19-5-2-4-18(19)21-14-17(27)10-8-16(21)9-11-20-22(28)12-13-23(29)26(20)30;1-2/h3,6-8,10,12-14,32H,1-2,4-5,9,11H2;1-2H3
InChIKeyLOODYEXUTJXPQB-UHFFFAOYSA-N
MW530.43 g/mol
LogP8.70
Rot. Bonds6

About 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane

1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane (PubChem CID 143033890) has the molecular formula C28H27BrF3NO and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane.

Molecular Properties

Compound Name1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane
PubChem CID143033890
Molecular FormulaC28H27BrF3NO
Molecular Weight530.43 g/mol
Exact Mass529.12
IUPAC Name1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane
SMILESC=C(O)c1cccc(C2=C(c3cc(Br)ccc3CCc3c(F)ccc(F)c3F)CCC2)n1.CC
InChIInChI=1S/C26H21BrF3NO.C2H6/c1-15(32)24-6-3-7-25(31-24)19-5-2-4-18(19)21-14-17(27)10-8-16(21)9-11-20-22(28)12-13-23(29)26(20)30;1-2/h3,6-8,10,12-14,32H,1-2,4-5,9,11H2;1-2H3
InChIKeyLOODYEXUTJXPQB-UHFFFAOYSA-N
XLogP8.70
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane?
The IUPAC name of 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane (CID 143033890) is 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane.
What is the SMILES notation for 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane?
The canonical SMILES for 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane is C=C(O)c1cccc(C2=C(c3cc(Br)ccc3CCc3c(F)ccc(F)c3F)CCC2)n1.CC.
What is the InChIKey of 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane?
The InChIKey is LOODYEXUTJXPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF3NO.C2H6/c1-15(32)24-6-3-7-25(31-24)19-5-2-4-18(19)21-14-17(27)10-8-16(21)9-11-20-22(28)12-13-23(29)26(20)30;1-2/h3,6-8,10,12-14,32H,1-2,4-5,9,11H2;1-2H3.
What are the key properties of 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane?
1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane has a molecular weight of 530.43 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane is sourced from PubChem (CID 143033890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).