2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C20H12F7NO4 — CID 10457096

IUPAC2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1
InChIInChI=1S/C20H12F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1,3-4,7H,2,5-6H2,(H,28,29)(H,30,31)
InChIKeyHXVDQTDBVMYWOO-UHFFFAOYSA-N
MW463.31 g/mol
LogP5.31
Rot. Bonds5

About 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 10457096) has the molecular formula C20H12F7NO4 and a molecular weight of 463.31 g/mol. Its IUPAC name is 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID10457096
Molecular FormulaC20H12F7NO4
Molecular Weight463.31 g/mol
Exact Mass463.07
IUPAC Name2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1
InChIInChI=1S/C20H12F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1,3-4,7H,2,5-6H2,(H,28,29)(H,30,31)
InChIKeyHXVDQTDBVMYWOO-UHFFFAOYSA-N
XLogP5.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 10457096) is 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1.
What is the InChIKey of 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is HXVDQTDBVMYWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1,3-4,7H,2,5-6H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 463.31 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 10457096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).