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

C23H17ClF7NO2 — CID 118070144

IUPACmethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl
InChIInChI=1S/C23H17ClF7NO2/c1-12-8-16(21(25,22(26,27)28)23(29,30)31)9-13(2)19(12)32-7-6-15(11-32)14-4-5-18(24)17(10-14)20(33)34-3/h4-11H,1-3H3
InChIKeyFQGBCXQQLBPBGO-UHFFFAOYSA-N
MW507.83 g/mol
LogP7.49
Rot. Bonds4

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

methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate (PubChem CID 118070144) has the molecular formula C23H17ClF7NO2 and a molecular weight of 507.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate
PubChem CID118070144
Molecular FormulaC23H17ClF7NO2
Molecular Weight507.83 g/mol
Exact Mass507.08
IUPAC Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl
InChIInChI=1S/C23H17ClF7NO2/c1-12-8-16(21(25,22(26,27)28)23(29,30)31)9-13(2)19(12)32-7-6-15(11-32)14-4-5-18(24)17(10-14)20(33)34-3/h4-11H,1-3H3
InChIKeyFQGBCXQQLBPBGO-UHFFFAOYSA-N
XLogP7.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.83
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate (CID 118070144) is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate is COC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
The InChIKey is FQGBCXQQLBPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF7NO2/c1-12-8-16(21(25,22(26,27)28)23(29,30)31)9-13(2)19(12)32-7-6-15(11-32)14-4-5-18(24)17(10-14)20(33)34-3/h4-11H,1-3H3.
What are the key properties of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate?
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate has a molecular weight of 507.83 g/mol, XLogP of 7.49, 4 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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate is sourced from PubChem (CID 118070144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).