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
SMILESCC1=CC(=CC(=C1N2C=CC(=C2)C3=CC(=C(C=C3)Cl)C(=O)OC)C)C(C(F)(F)F)(C(F)(F)F)F
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
MW507.80 g/mol
LogP7.40
Rot. Bonds5

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 507.80 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 Weight507.80 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
SMILESCC1=CC(=CC(=C1N2C=CC(=C2)C3=CC(=C(C=C3)Cl)C(=O)OC)C)C(C(F)(F)F)(C(F)(F)F)F
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
XLogP7.40
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity705

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.80
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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 CC1=CC(=CC(=C1N2C=CC(=C2)C3=CC(=C(C=C3)Cl)C(=O)OC)C)C(C(F)(F)F)(C(F)(F)F)F.
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 507.80 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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).