(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate

C29H21NO2 — CID 124780531

IUPAC(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate
SMILESO=C(Oc1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21NO2/c31-29(24-19-11-4-12-20-24)32-28-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30-27(28)23-17-9-3-10-18-23/h1-20,30H
InChIKeyLXLWDPVZBCEKKC-UHFFFAOYSA-N
MW415.49 g/mol
LogP7.23
Rot. Bonds5

About (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate

(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate (PubChem CID 124780531) has the molecular formula C29H21NO2 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate.

Molecular Properties

Compound Name(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate
PubChem CID124780531
Molecular FormulaC29H21NO2
Molecular Weight415.49 g/mol
Exact Mass415.16
IUPAC Name(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate
SMILESO=C(Oc1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21NO2/c31-29(24-19-11-4-12-20-24)32-28-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30-27(28)23-17-9-3-10-18-23/h1-20,30H
InChIKeyLXLWDPVZBCEKKC-UHFFFAOYSA-N
XLogP7.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate?
The IUPAC name of (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate (CID 124780531) is (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate.
What is the SMILES notation for (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate?
The canonical SMILES for (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate is O=C(Oc1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate?
The InChIKey is LXLWDPVZBCEKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO2/c31-29(24-19-11-4-12-20-24)32-28-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30-27(28)23-17-9-3-10-18-23/h1-20,30H.
What are the key properties of (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate?
(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate has a molecular weight of 415.49 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate is sourced from PubChem (CID 124780531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).