(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C16H15NO4 — CID 2526709

IUPAC(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO4/c1-10-7-12(3-6-16(18)19)11(2)17(10)13-4-5-14-15(8-13)21-9-20-14/h3-8H,9H2,1-2H3,(H,18,19)/b6-3+
InChIKeyYVGAXCXQCGOXLW-ZZXKWVIFSA-N
MW285.30 g/mol
LogP2.92
Rot. Bonds3

About (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 2526709) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID2526709
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO4/c1-10-7-12(3-6-16(18)19)11(2)17(10)13-4-5-14-15(8-13)21-9-20-14/h3-8H,9H2,1-2H3,(H,18,19)/b6-3+
InChIKeyYVGAXCXQCGOXLW-ZZXKWVIFSA-N
XLogP2.92
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 2526709) is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is YVGAXCXQCGOXLW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-7-12(3-6-16(18)19)11(2)17(10)13-4-5-14-15(8-13)21-9-20-14/h3-8H,9H2,1-2H3,(H,18,19)/b6-3+.
What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2526709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).