3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid

C74H57ClF2N4O12 — CID 158569921

IUPAC3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid
SMILESCC1(C)Oc2ccc(-n3ccc(-c4cccc(C(=O)O)c4)c3)cc2O1.CC1(F)Oc2cccc(-n3ccc(-c4cccc(C(=O)O)c4)c3)c2O1.Cc1cc(Cl)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H17NO4.C19H14FNO4.C18H14ClNO2.C17H12FNO2/c1-20(2)24-17-7-6-16(11-18(17)25-20)21-9-8-15(12-21)13-4-3-5-14(10-13)19(22)23;1-19(20)24-16-7-3-6-15(17(16)25-19)21-9-8-14(11-21)12-4-2-5-13(10-12)18(22)23;1-12-7-16(19)10-17(8-12)20-6-5-15(11-20)13-3-2-4-14(9-13)18(21)22;18-15-5-7-16(8-6-15)19-10-9-14(11-19)12-1-3-13(4-2-12)17(20)21/h3-12H,1-2H3,(H,22,23);2-11H,1H3,(H,22,23);2-11H,1H3,(H,21,22);1-11H,(H,20,21)
InChIKeyHRYKJNIYZYEAAI-UHFFFAOYSA-N
MW1267.73 g/mol
LogP17.39
Rot. Bonds12

About 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid

3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid (PubChem CID 158569921) has the molecular formula C74H57ClF2N4O12 and a molecular weight of 1267.73 g/mol. Its IUPAC name is 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid
PubChem CID158569921
Molecular FormulaC74H57ClF2N4O12
Molecular Weight1267.73 g/mol
Exact Mass1266.36
IUPAC Name3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid
SMILESCC1(C)Oc2ccc(-n3ccc(-c4cccc(C(=O)O)c4)c3)cc2O1.CC1(F)Oc2cccc(-n3ccc(-c4cccc(C(=O)O)c4)c3)c2O1.Cc1cc(Cl)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H17NO4.C19H14FNO4.C18H14ClNO2.C17H12FNO2/c1-20(2)24-17-7-6-16(11-18(17)25-20)21-9-8-15(12-21)13-4-3-5-14(10-13)19(22)23;1-19(20)24-16-7-3-6-15(17(16)25-19)21-9-8-14(11-21)12-4-2-5-13(10-12)18(22)23;1-12-7-16(19)10-17(8-12)20-6-5-15(11-20)13-3-2-4-14(9-13)18(21)22;18-15-5-7-16(8-6-15)19-10-9-14(11-19)12-1-3-13(4-2-12)17(20)21/h3-12H,1-2H3,(H,22,23);2-11H,1H3,(H,22,23);2-11H,1H3,(H,21,22);1-11H,(H,20,21)
InChIKeyHRYKJNIYZYEAAI-UHFFFAOYSA-N
XLogP17.39
TPSA205.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.73
LogP ≤ 517.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid with MolForge

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Related Compounds

4-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrol-3-yl]benzoic acid;4-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 157067494
4-[1-(3-Chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 158770595
4-[1-(4-Chlorophenyl)pyrrol-3-yl]benzoic acid;4-[1-[2-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;bis(3-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid);4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid
CID 161187007
3-[1-(2,3-Dihydro-1-benzofuran-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(3,5-dimethylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(5-fluoro-2-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]benzoic acid
CID 158078641

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid?
The IUPAC name of 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid (CID 158569921) is 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid is CC1(C)Oc2ccc(-n3ccc(-c4cccc(C(=O)O)c4)c3)cc2O1.CC1(F)Oc2cccc(-n3ccc(-c4cccc(C(=O)O)c4)c3)c2O1.Cc1cc(Cl)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid?
The InChIKey is HRYKJNIYZYEAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4.C19H14FNO4.C18H14ClNO2.C17H12FNO2/c1-20(2)24-17-7-6-16(11-18(17)25-20)21-9-8-15(12-21)13-4-3-5-14(10-13)19(22)23;1-19(20)24-16-7-3-6-15(17(16)25-19)21-9-8-14(11-21)12-4-2-5-13(10-12)18(22)23;1-12-7-16(19)10-17(8-12)20-6-5-15(11-20)13-3-2-4-14(9-13)18(21)22;18-15-5-7-16(8-6-15)19-10-9-14(11-19)12-1-3-13(4-2-12)17(20)21/h3-12H,1-2H3,(H,22,23);2-11H,1H3,(H,22,23);2-11H,1H3,(H,21,22);1-11H,(H,20,21).
What are the key properties of 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid?
3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 1267.73 g/mol, XLogP of 17.39, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 158569921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).