2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid

C22H15ClF7NO2 — CID 118065453

IUPAC2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1ccc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C22H15ClF7NO2/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)18(11)31-6-5-14(10-31)13-3-4-17(23)16(9-13)19(32)33/h3-10H,1-2H3,(H,32,33)
InChIKeyNVOWFLWQOLKFMJ-UHFFFAOYSA-N
MW493.81 g/mol
LogP7.40
Rot. Bonds4

About 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid

2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid (PubChem CID 118065453) has the molecular formula C22H15ClF7NO2 and a molecular weight of 493.81 g/mol. Its IUPAC name is 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid
PubChem CID118065453
Molecular FormulaC22H15ClF7NO2
Molecular Weight493.81 g/mol
Exact Mass493.07
IUPAC Name2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1ccc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C22H15ClF7NO2/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)18(11)31-6-5-14(10-31)13-3-4-17(23)16(9-13)19(32)33/h3-10H,1-2H3,(H,32,33)
InChIKeyNVOWFLWQOLKFMJ-UHFFFAOYSA-N
XLogP7.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.81
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid (CID 118065453) is 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1ccc(-c2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid?
The InChIKey is NVOWFLWQOLKFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF7NO2/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)18(11)31-6-5-14(10-31)13-3-4-17(23)16(9-13)19(32)33/h3-10H,1-2H3,(H,32,33).
What are the key properties of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid?
2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid has a molecular weight of 493.81 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 118065453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).