3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

C28H22F3NO2 — CID 143433130

IUPAC3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
SMILESC=CCCc1c(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C28H22F3NO2/c1-2-3-12-25-24(19-8-5-4-6-9-19)18-26(20-13-15-22(16-14-20)28(29,30)31)32(25)23-11-7-10-21(17-23)27(33)34/h2,4-11,13-18H,1,3,12H2,(H,33,34)
InChIKeyUCFULQWOZGIRLB-UHFFFAOYSA-N
MW461.48 g/mol
LogP7.65
Rot. Bonds7

About 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid (PubChem CID 143433130) has the molecular formula C28H22F3NO2 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
PubChem CID143433130
Molecular FormulaC28H22F3NO2
Molecular Weight461.48 g/mol
Exact Mass461.16
IUPAC Name3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
SMILESC=CCCc1c(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C28H22F3NO2/c1-2-3-12-25-24(19-8-5-4-6-9-19)18-26(20-13-15-22(16-14-20)28(29,30)31)32(25)23-11-7-10-21(17-23)27(33)34/h2,4-11,13-18H,1,3,12H2,(H,33,34)
InChIKeyUCFULQWOZGIRLB-UHFFFAOYSA-N
XLogP7.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid (CID 143433130) is 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid is C=CCCc1c(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is UCFULQWOZGIRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO2/c1-2-3-12-25-24(19-8-5-4-6-9-19)18-26(20-13-15-22(16-14-20)28(29,30)31)32(25)23-11-7-10-21(17-23)27(33)34/h2,4-11,13-18H,1,3,12H2,(H,33,34).
What are the key properties of 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 461.48 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 143433130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).