methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

C27H24F5NO3 — CID 143033720

IUPACmethyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCC3=C(F)C(F)CCC=C3)CCC2)n1
InChIInChI=1S/C27H24F5NO3/c1-35-26(34)23-11-5-10-22(33-23)19-8-4-7-18(19)20-14-17(27(30,31)32)12-13-24(20)36-15-16-6-2-3-9-21(28)25(16)29/h2,5-6,10-14,21H,3-4,7-9,15H2,1H3
InChIKeyGUROZHAPQBFROS-UHFFFAOYSA-N
MW505.48 g/mol
LogP7.27
Rot. Bonds6

About methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 143033720) has the molecular formula C27H24F5NO3 and a molecular weight of 505.48 g/mol. Its IUPAC name is methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID143033720
Molecular FormulaC27H24F5NO3
Molecular Weight505.48 g/mol
Exact Mass505.17
IUPAC Namemethyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCC3=C(F)C(F)CCC=C3)CCC2)n1
InChIInChI=1S/C27H24F5NO3/c1-35-26(34)23-11-5-10-22(33-23)19-8-4-7-18(19)20-14-17(27(30,31)32)12-13-24(20)36-15-16-6-2-3-9-21(28)25(16)29/h2,5-6,10-14,21H,3-4,7-9,15H2,1H3
InChIKeyGUROZHAPQBFROS-UHFFFAOYSA-N
XLogP7.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 143033720) is methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCC3=C(F)C(F)CCC=C3)CCC2)n1.
What is the InChIKey of methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is GUROZHAPQBFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5NO3/c1-35-26(34)23-11-5-10-22(33-23)19-8-4-7-18(19)20-14-17(27(30,31)32)12-13-24(20)36-15-16-6-2-3-9-21(28)25(16)29/h2,5-6,10-14,21H,3-4,7-9,15H2,1H3.
What are the key properties of methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 143033720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).