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

C24H19ClF7NO2 — CID 150168888

IUPACmethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c3C)c2)ccc1Cl
InChIInChI=1S/C24H19ClF7NO2/c1-12-9-18(22(26,23(27,28)29)24(30,31)32)13(2)14(3)20(12)33-8-7-16(11-33)15-5-6-19(25)17(10-15)21(34)35-4/h5-11H,1-4H3
InChIKeyFIZSNBYPPNXDBY-UHFFFAOYSA-N
MW521.86 g/mol
LogP7.80
Rot. Bonds4

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

methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate (PubChem CID 150168888) has the molecular formula C24H19ClF7NO2 and a molecular weight of 521.86 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate
PubChem CID150168888
Molecular FormulaC24H19ClF7NO2
Molecular Weight521.86 g/mol
Exact Mass521.10
IUPAC Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c3C)c2)ccc1Cl
InChIInChI=1S/C24H19ClF7NO2/c1-12-9-18(22(26,23(27,28)29)24(30,31)32)13(2)14(3)20(12)33-8-7-16(11-33)15-5-6-19(25)17(10-15)21(34)35-4/h5-11H,1-4H3
InChIKeyFIZSNBYPPNXDBY-UHFFFAOYSA-N
XLogP7.80
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.86
LogP ≤ 57.80
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)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate with MolForge

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Related Compounds

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
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
methyl 4-(6-(azetidine-1-carbonyl)-1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indol-3-yl)-3-fluorobenzoate
CID 90041566
Methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate
CID 90133388
Methyl 7-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
CID 90133398
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
Methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
CID 118070130
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
methyl 3-chloro-2-ethenyl-5-[4-(1H-pyrazol-1-yl)benzyl]-4-(trifluoromethyl)benzoate
CID 118468234

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)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate (CID 150168888) is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]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)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate is COC(=O)c1cc(-c2ccn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c3C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate?
The InChIKey is FIZSNBYPPNXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF7NO2/c1-12-9-18(22(26,23(27,28)29)24(30,31)32)13(2)14(3)20(12)33-8-7-16(11-33)15-5-6-19(25)17(10-15)21(34)35-4/h5-11H,1-4H3.
What are the key properties of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate?
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate has a molecular weight of 521.86 g/mol, XLogP of 7.80, 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)-2,3,6-trimethylphenyl]pyrrol-3-yl]benzoate is sourced from PubChem (CID 150168888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).