4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid

C29H28F3NO2 — CID 143433107

IUPAC4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid
SMILESC=C/C(=C\C=C(/C)c1cc(-c2ccccc2)c(C)n1-c1ccc(CCCC(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C29H28F3NO2/c1-4-24(29(30,31)32)16-13-20(2)27-19-26(23-10-6-5-7-11-23)21(3)33(27)25-17-14-22(15-18-25)9-8-12-28(34)35/h4-7,10-11,13-19H,1,8-9,12H2,2-3H3,(H,34,35)/b20-13+,24-16+
InChIKeyUIFZZXUBNRFMNI-NWLPHCLUSA-N
MW479.54 g/mol
LogP7.94
Rot. Bonds9

About 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid

4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid (PubChem CID 143433107) has the molecular formula C29H28F3NO2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid
PubChem CID143433107
Molecular FormulaC29H28F3NO2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid
SMILESC=C/C(=C\C=C(/C)c1cc(-c2ccccc2)c(C)n1-c1ccc(CCCC(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C29H28F3NO2/c1-4-24(29(30,31)32)16-13-20(2)27-19-26(23-10-6-5-7-11-23)21(3)33(27)25-17-14-22(15-18-25)9-8-12-28(34)35/h4-7,10-11,13-19H,1,8-9,12H2,2-3H3,(H,34,35)/b20-13+,24-16+
InChIKeyUIFZZXUBNRFMNI-NWLPHCLUSA-N
XLogP7.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid (CID 143433107) is 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid is C=C/C(=C\C=C(/C)c1cc(-c2ccccc2)c(C)n1-c1ccc(CCCC(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid?
The InChIKey is UIFZZXUBNRFMNI-NWLPHCLUSA-N. The full InChI is InChI=1S/C29H28F3NO2/c1-4-24(29(30,31)32)16-13-20(2)27-19-26(23-10-6-5-7-11-23)21(3)33(27)25-17-14-22(15-18-25)9-8-12-28(34)35/h4-7,10-11,13-19H,1,8-9,12H2,2-3H3,(H,34,35)/b20-13+,24-16+.
What are the key properties of 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid?
4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid has a molecular weight of 479.54 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methyl-3-phenyl-5-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]pyrrol-1-yl]phenyl]butanoic acid is sourced from PubChem (CID 143433107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).