methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate

C24H22N2O5 — CID 71902504

IUPACmethyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C24H22N2O5/c1-15-11-17(16(2)26(15)20-8-9-21-22(13-20)31-14-30-21)7-10-23(27)25-19-6-4-5-18(12-19)24(28)29-3/h4-13H,14H2,1-3H3,(H,25,27)
InChIKeyDOJZRCVHNWFJBI-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.26
Rot. Bonds5

About methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate

methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate (PubChem CID 71902504) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
PubChem CID71902504
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C24H22N2O5/c1-15-11-17(16(2)26(15)20-8-9-21-22(13-20)31-14-30-21)7-10-23(27)25-19-6-4-5-18(12-19)24(28)29-3/h4-13H,14H2,1-3H3,(H,25,27)
InChIKeyDOJZRCVHNWFJBI-UHFFFAOYSA-N
XLogP4.26
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
The IUPAC name of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate (CID 71902504) is methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate is COC(=O)c1cccc(NC(=O)C=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1.
What is the InChIKey of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
The InChIKey is DOJZRCVHNWFJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-11-17(16(2)26(15)20-8-9-21-22(13-20)31-14-30-21)7-10-23(27)25-19-6-4-5-18(12-19)24(28)29-3/h4-13H,14H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate?
methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate is sourced from PubChem (CID 71902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).