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

C23H17ClF7NO2 — CID 122657075

IUPACmethyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc[nH]c2-c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1Cl
InChIInChI=1S/C23H17ClF7NO2/c1-11-8-14(21(25,22(26,27)28)23(29,30)31)9-12(2)18(11)19-15(6-7-32-19)13-4-5-17(24)16(10-13)20(33)34-3/h4-10,32H,1-3H3
InChIKeyPWDSUVLZBKQTGL-UHFFFAOYSA-N
MW507.83 g/mol
LogP7.69
Rot. Bonds4

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

methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate (PubChem CID 122657075) has the molecular formula C23H17ClF7NO2 and a molecular weight of 507.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate
PubChem CID122657075
Molecular FormulaC23H17ClF7NO2
Molecular Weight507.83 g/mol
Exact Mass507.08
IUPAC Namemethyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc[nH]c2-c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1Cl
InChIInChI=1S/C23H17ClF7NO2/c1-11-8-14(21(25,22(26,27)28)23(29,30)31)9-12(2)18(11)19-15(6-7-32-19)13-4-5-17(24)16(10-13)20(33)34-3/h4-10,32H,1-3H3
InChIKeyPWDSUVLZBKQTGL-UHFFFAOYSA-N
XLogP7.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.83
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate (CID 122657075) is methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate is COC(=O)c1cc(-c2cc[nH]c2-c2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate?
The InChIKey is PWDSUVLZBKQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF7NO2/c1-11-8-14(21(25,22(26,27)28)23(29,30)31)9-12(2)18(11)19-15(6-7-32-19)13-4-5-17(24)16(10-13)20(33)34-3/h4-10,32H,1-3H3.
What are the key properties of methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate?
methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate has a molecular weight of 507.83 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-pyrrol-3-yl]benzoate is sourced from PubChem (CID 122657075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).