(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate

C19H19NO2 — CID 10062987

IUPAC(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)(c2ccccc2)C=N1
InChIInChI=1S/C19H19NO2/c1-18(2)13-19(14-20-18,16-11-7-4-8-12-16)22-17(21)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3
InChIKeyUOAXLNFMDBFKFM-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.99
Rot. Bonds3

About (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate

(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate (PubChem CID 10062987) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate.

Molecular Properties

Compound Name(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate
PubChem CID10062987
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)(c2ccccc2)C=N1
InChIInChI=1S/C19H19NO2/c1-18(2)13-19(14-20-18,16-11-7-4-8-12-16)22-17(21)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3
InChIKeyUOAXLNFMDBFKFM-UHFFFAOYSA-N
XLogP3.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzoyloxycyclopropane-1-carboxylic acid
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(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
CID 131801179
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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate?
The IUPAC name of (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate (CID 10062987) is (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate.
What is the SMILES notation for (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate?
The canonical SMILES for (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate is CC1(C)CC(OC(=O)c2ccccc2)(c2ccccc2)C=N1.
What is the InChIKey of (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate?
The InChIKey is UOAXLNFMDBFKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-18(2)13-19(14-20-18,16-11-7-4-8-12-16)22-17(21)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3.
What are the key properties of (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate?
(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate has a molecular weight of 293.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate is sourced from PubChem (CID 10062987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).