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

C80H65FN4O10 — CID 158078641

IUPAC3-[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
SMILESCc1cc(C)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1ccc(F)cc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc4c(c3)CCO4)c2)c1.O=C(O)c1cccc(-c2ccn(-c3cccc(OCc4ccccc4)c3)c2)c1
InChIInChI=1S/C24H19NO3.C19H15NO3.C19H17NO2.C18H14FNO2/c26-24(27)20-9-4-8-19(14-20)21-12-13-25(16-21)22-10-5-11-23(15-22)28-17-18-6-2-1-3-7-18;21-19(22)15-3-1-2-13(10-15)16-6-8-20(12-16)17-4-5-18-14(11-17)7-9-23-18;1-13-8-14(2)10-18(9-13)20-7-6-17(12-20)15-4-3-5-16(11-15)19(21)22;1-12-2-7-16(19)10-17(12)20-9-8-15(11-20)13-3-5-14(6-4-13)18(21)22/h1-16H,17H2,(H,26,27);1-6,8,10-12H,7,9H2,(H,21,22);3-12H,1-2H3,(H,21,22);2-11H,1H3,(H,21,22)
InChIKeyFMRFBHBDORDZEK-UHFFFAOYSA-N
MW1261.42 g/mol
LogP17.95
Rot. Bonds15

About 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

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 (PubChem CID 158078641) has the molecular formula C80H65FN4O10 and a molecular weight of 1261.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158078641
Molecular FormulaC80H65FN4O10
Molecular Weight1261.42 g/mol
Exact Mass1260.47
IUPAC Name3-[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
SMILESCc1cc(C)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1ccc(F)cc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc4c(c3)CCO4)c2)c1.O=C(O)c1cccc(-c2ccn(-c3cccc(OCc4ccccc4)c3)c2)c1
InChIInChI=1S/C24H19NO3.C19H15NO3.C19H17NO2.C18H14FNO2/c26-24(27)20-9-4-8-19(14-20)21-12-13-25(16-21)22-10-5-11-23(15-22)28-17-18-6-2-1-3-7-18;21-19(22)15-3-1-2-13(10-15)16-6-8-20(12-16)17-4-5-18-14(11-17)7-9-23-18;1-13-8-14(2)10-18(9-13)20-7-6-17(12-20)15-4-3-5-16(11-15)19(21)22;1-12-2-7-16(19)10-17(12)20-9-8-15(11-20)13-3-5-14(6-4-13)18(21)22/h1-16H,17H2,(H,26,27);1-6,8,10-12H,7,9H2,(H,21,22);3-12H,1-2H3,(H,21,22);2-11H,1H3,(H,21,22)
InChIKeyFMRFBHBDORDZEK-UHFFFAOYSA-N
XLogP17.95
TPSA187.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.42
LogP ≤ 517.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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CID 146000748
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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
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1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 157710840
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
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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
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3-[1-[3-(1,1-Difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
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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
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CID 159228066
1-[4-[1-(4-Methoxyphenyl)pyrazol-3-yl]phenyl]ethenol;4-[1-(1-methylindol-5-yl)pyrazol-3-yl]benzoic acid;3-[1-(4-phenylmethoxyphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-prop-1-en-2-ylphenyl)pyrazol-3-yl]benzoic acid;4-[1-(4-prop-1-en-2-ylphenyl)pyrazol-3-yl]benzoic acid;1-[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]ethenol
CID 160073359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1ccc(F)cc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc4c(c3)CCO4)c2)c1.O=C(O)c1cccc(-c2ccn(-c3cccc(OCc4ccccc4)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is FMRFBHBDORDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3.C19H15NO3.C19H17NO2.C18H14FNO2/c26-24(27)20-9-4-8-19(14-20)21-12-13-25(16-21)22-10-5-11-23(15-22)28-17-18-6-2-1-3-7-18;21-19(22)15-3-1-2-13(10-15)16-6-8-20(12-16)17-4-5-18-14(11-17)7-9-23-18;1-13-8-14(2)10-18(9-13)20-7-6-17(12-20)15-4-3-5-16(11-15)19(21)22;1-12-2-7-16(19)10-17(12)20-9-8-15(11-20)13-3-5-14(6-4-13)18(21)22/h1-16H,17H2,(H,26,27);1-6,8,10-12H,7,9H2,(H,21,22);3-12H,1-2H3,(H,21,22);2-11H,1H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 1261.42 g/mol, XLogP of 17.95, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158078641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).