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

C91H71F4N5O13 — CID 157067494

IUPAC4-[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
SMILESCc1cc(F)cc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)c2)cc1.O=C(O)c1ccc(-c2ccn(-c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C19H15NO4.C18H12F3NO3.C18H14FNO2.2C18H15NO2/c21-19(22)14-3-1-13(2-4-14)15-7-8-20(12-15)16-5-6-17-18(11-16)24-10-9-23-17;19-18(20,21)25-16-7-5-15(6-8-16)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24;1-12-8-16(19)10-17(9-12)20-7-6-15(11-20)13-2-4-14(5-3-13)18(21)22;1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21;1-13-4-2-3-5-17(13)19-11-10-16(12-19)14-6-8-15(9-7-14)18(20)21/h1-8,11-12H,9-10H2,(H,21,22);1-11H,(H,23,24);2-11H,1H3,(H,21,22);2*2-12H,1H3,(H,20,21)
InChIKeyACAWCGWWACYXRA-UHFFFAOYSA-N
MW1518.58 g/mol
LogP20.95
Rot. Bonds16

About 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

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 (PubChem CID 157067494) has the molecular formula C91H71F4N5O13 and a molecular weight of 1518.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157067494
Molecular FormulaC91H71F4N5O13
Molecular Weight1518.58 g/mol
Exact Mass1517.50
IUPAC Name4-[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
SMILESCc1cc(F)cc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)c2)cc1.O=C(O)c1ccc(-c2ccn(-c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C19H15NO4.C18H12F3NO3.C18H14FNO2.2C18H15NO2/c21-19(22)14-3-1-13(2-4-14)15-7-8-20(12-15)16-5-6-17-18(11-16)24-10-9-23-17;19-18(20,21)25-16-7-5-15(6-8-16)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24;1-12-8-16(19)10-17(9-12)20-7-6-15(11-20)13-2-4-14(5-3-13)18(21)22;1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21;1-13-4-2-3-5-17(13)19-11-10-16(12-19)14-6-8-15(9-7-14)18(20)21/h1-8,11-12H,9-10H2,(H,21,22);1-11H,(H,23,24);2-11H,1H3,(H,21,22);2*2-12H,1H3,(H,20,21)
InChIKeyACAWCGWWACYXRA-UHFFFAOYSA-N
XLogP20.95
TPSA238.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.58
LogP ≤ 520.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

3-[1-(4-Tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid
CID 158053128
3-[1-[3-(1,1-Difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
CID 158455328
3-[1-[3-(1,1-Difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid
CID 158682090
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
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159228066
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 159683440
3-[3-(1,3-Benzodioxol-5-yl)-2-oxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]benzoic acid;3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(dimethylamino)phenyl]-2-oxoimidazolidin-1-yl]benzoic acid;3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-pyrrolidin-1-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-pyrrol-1-ylphenyl)imidazolidin-1-yl]benzoic acid
CID 159899435
3-[1-[4-(1,1-Difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 161056552
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161297032
4-[1-(2-Methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 161787271
3-[1-[4-(1,1-Difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[3-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 161917901
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)cc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)c2)cc1.O=C(O)c1ccc(-c2ccn(-c3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of 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?
The InChIKey is ACAWCGWWACYXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4.C18H12F3NO3.C18H14FNO2.2C18H15NO2/c21-19(22)14-3-1-13(2-4-14)15-7-8-20(12-15)16-5-6-17-18(11-16)24-10-9-23-17;19-18(20,21)25-16-7-5-15(6-8-16)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24;1-12-8-16(19)10-17(9-12)20-7-6-15(11-20)13-2-4-14(5-3-13)18(21)22;1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21;1-13-4-2-3-5-17(13)19-11-10-16(12-19)14-6-8-15(9-7-14)18(20)21/h1-8,11-12H,9-10H2,(H,21,22);1-11H,(H,23,24);2-11H,1H3,(H,21,22);2*2-12H,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1518.58 g/mol, XLogP of 20.95, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157067494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).