methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate

C25H21ClF7NO2 — CID 141453583

IUPACmethyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc(C(CC(F)C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl
InChIInChI=1S/C25H21ClF7NO2/c1-13-8-17(19(24(28,29)30)11-21(27)25(31,32)33)9-14(2)22(13)34-7-6-16(12-34)15-4-5-20(26)18(10-15)23(35)36-3/h4-10,12,19,21H,11H2,1-3H3
InChIKeyXRHCYUKAGYKYRS-UHFFFAOYSA-N
MW535.89 g/mol
LogP8.14
Rot. Bonds6

About methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate

methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate (PubChem CID 141453583) has the molecular formula C25H21ClF7NO2 and a molecular weight of 535.89 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate
PubChem CID141453583
Molecular FormulaC25H21ClF7NO2
Molecular Weight535.89 g/mol
Exact Mass535.11
IUPAC Namemethyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc(C(CC(F)C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl
InChIInChI=1S/C25H21ClF7NO2/c1-13-8-17(19(24(28,29)30)11-21(27)25(31,32)33)9-14(2)22(13)34-7-6-16(12-34)15-4-5-20(26)18(10-15)23(35)36-3/h4-10,12,19,21H,11H2,1-3H3
InChIKeyXRHCYUKAGYKYRS-UHFFFAOYSA-N
XLogP8.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.89
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-Chlorobenzoyl)pyrrol-1-yl]butyl benzoate
CID 177375494
Methyl 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrrol-3-yl]benzoate
CID 22462085
Ethyl 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
CID 58306616
Ethyl 1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carboxylate
CID 58306621
Ethyl 1-[(4-chlorophenyl)methyl]-6-fluoroindole-7-carboxylate
CID 58307072
Ethyl 1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carboxylate
CID 58307091
Methyl 1-[(6-chloro-3-pyridinyl)methyl]-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
CID 60006146
methyl 4-[1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-benzoate
CID 66616140
Methyl 3-[1-(4-trifluoromethyl-phenyl)-1h-pyrrol-3-yl]-benzoate
CID 66616721
Ethyl 1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindole-7-carboxylate
CID 66917772
Methyl 4-(4-chloro-2,6-difluorophenyl)quinoline-6-carboxylate
CID 67960963
Methyl 4-(2-chloro-4,6-difluorophenyl)quinoline-6-carboxylate
CID 67960964

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate (CID 141453583) is methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate is COC(=O)c1cc(-c2ccn(-c3c(C)cc(C(CC(F)C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
The InChIKey is XRHCYUKAGYKYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF7NO2/c1-13-8-17(19(24(28,29)30)11-21(27)25(31,32)33)9-14(2)22(13)34-7-6-16(12-34)15-4-5-20(26)18(10-15)23(35)36-3/h4-10,12,19,21H,11H2,1-3H3.
What are the key properties of methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate has a molecular weight of 535.89 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-[4-(1,1,1,4,5,5,5-heptafluoropentan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate is sourced from PubChem (CID 141453583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).