3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid

C21H19NO2 — CID 143433161

IUPAC3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESC/C=C/c1cc(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C21H19NO2/c1-3-8-18-14-20(16-9-5-4-6-10-16)15(2)22(18)19-12-7-11-17(13-19)21(23)24/h3-14H,1-2H3,(H,23,24)/b8-3+
InChIKeyIMZMRBOYULMCPU-FPYGCLRLSA-N
MW317.39 g/mol
LogP5.18
Rot. Bonds4

About 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid

3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid (PubChem CID 143433161) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid
PubChem CID143433161
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESC/C=C/c1cc(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C21H19NO2/c1-3-8-18-14-20(16-9-5-4-6-10-16)15(2)22(18)19-12-7-11-17(13-19)21(23)24/h3-14H,1-2H3,(H,23,24)/b8-3+
InChIKeyIMZMRBOYULMCPU-FPYGCLRLSA-N
XLogP5.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene
CID 143433154
3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid
CID 143433108
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
CID 1494210
3-(4-prop-1-enylimidazol-1-yl)benzoic acid
CID 174718560
3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357520
3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid
CID 59214652
1,4-dimethyl-2-phenyl-5-[(E)-prop-1-enyl]benzene
CID 170552806
1-phenyl-2-[(Z)-prop-1-enyl]benzene
CID 143027726
3-(1-methyl-4-oxo-5-phenyl-3-pyridinyl)benzoic acid
CID 12879285
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 170891353

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid (CID 143433161) is 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid is C/C=C/c1cc(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid?
The InChIKey is IMZMRBOYULMCPU-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H19NO2/c1-3-8-18-14-20(16-9-5-4-6-10-16)15(2)22(18)19-12-7-11-17(13-19)21(23)24/h3-14H,1-2H3,(H,23,24)/b8-3+.
What are the key properties of 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid?
3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 143433161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).