(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate

C18H19NO4 — CID 55378748

IUPAC(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OC2CC(C)OC2=O)cc1
InChIInChI=1S/C18H19NO4/c1-11-4-5-12(2)19(11)15-8-6-14(7-9-15)17(20)23-16-10-13(3)22-18(16)21/h4-9,13,16H,10H2,1-3H3
InChIKeyWYCBCQCYVDSPRE-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.95
Rot. Bonds3

About (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate

(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 55378748) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID55378748
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OC2CC(C)OC2=O)cc1
InChIInChI=1S/C18H19NO4/c1-11-4-5-12(2)19(11)15-8-6-14(7-9-15)17(20)23-16-10-13(3)22-18(16)21/h4-9,13,16H,10H2,1-3H3
InChIKeyWYCBCQCYVDSPRE-UHFFFAOYSA-N
XLogP2.95
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 55378748) is (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OC2CC(C)OC2=O)cc1.
What is the InChIKey of (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is WYCBCQCYVDSPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-4-5-12(2)19(11)15-8-6-14(7-9-15)17(20)23-16-10-13(3)22-18(16)21/h4-9,13,16H,10H2,1-3H3.
What are the key properties of (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 55378748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).