2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid

C22H14ClF6NO2 — CID 134485053

IUPAC2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid
SMILESCc1cc2c(c(C)c1-n1ccc(-c3ccc(Cl)c(C(=O)O)c3)c1)C(F)(F)C2(F)C(F)(F)F
InChIInChI=1S/C22H14ClF6NO2/c1-10-7-15-17(21(25,26)20(15,24)22(27,28)29)11(2)18(10)30-6-5-13(9-30)12-3-4-16(23)14(8-12)19(31)32/h3-9H,1-2H3,(H,31,32)
InChIKeyQBIUDLICOCMDPL-UHFFFAOYSA-N
MW473.80 g/mol
LogP6.95
Rot. Bonds3

About 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid

2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid (PubChem CID 134485053) has the molecular formula C22H14ClF6NO2 and a molecular weight of 473.80 g/mol. Its IUPAC name is 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid
PubChem CID134485053
Molecular FormulaC22H14ClF6NO2
Molecular Weight473.80 g/mol
Exact Mass473.06
IUPAC Name2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid
SMILESCc1cc2c(c(C)c1-n1ccc(-c3ccc(Cl)c(C(=O)O)c3)c1)C(F)(F)C2(F)C(F)(F)F
InChIInChI=1S/C22H14ClF6NO2/c1-10-7-15-17(21(25,26)20(15,24)22(27,28)29)11(2)18(10)30-6-5-13(9-30)12-3-4-16(23)14(8-12)19(31)32/h3-9H,1-2H3,(H,31,32)
InChIKeyQBIUDLICOCMDPL-UHFFFAOYSA-N
XLogP6.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid (CID 134485053) is 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid is Cc1cc2c(c(C)c1-n1ccc(-c3ccc(Cl)c(C(=O)O)c3)c1)C(F)(F)C2(F)C(F)(F)F.
What is the InChIKey of 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid?
The InChIKey is QBIUDLICOCMDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF6NO2/c1-10-7-15-17(21(25,26)20(15,24)22(27,28)29)11(2)18(10)30-6-5-13(9-30)12-3-4-16(23)14(8-12)19(31)32/h3-9H,1-2H3,(H,31,32).
What are the key properties of 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid?
2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid has a molecular weight of 473.80 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 134485053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).