2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione

C20H13NO4 — CID 155535701

IUPAC2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione
SMILESCn1cccc1/C=C/C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO4/c1-21-10-4-5-12(21)8-9-16(22)17-11-15-18(23)13-6-2-3-7-14(13)19(24)20(15)25-17/h2-11H,1H3/b9-8+
InChIKeyXSZRUVPTTIPSQL-CMDGGOBGSA-N
MW331.33 g/mol
LogP3.29
Rot. Bonds3

About 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione

2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione (PubChem CID 155535701) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione
PubChem CID155535701
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione
SMILESCn1cccc1/C=C/C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO4/c1-21-10-4-5-12(21)8-9-16(22)17-11-15-18(23)13-6-2-3-7-14(13)19(24)20(15)25-17/h2-11H,1H3/b9-8+
InChIKeyXSZRUVPTTIPSQL-CMDGGOBGSA-N
XLogP3.29
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
CID 7129065
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
2-(4-ethylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
CID 155515077
(E)-3-(1-methylpyrrol-2-yl)prop-2-enehydrazide
CID 69408064
3-(1-methylpyrrol-2-yl)prop-2-enehydrazide
CID 69408066
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-aminobenzo[f][1]benzofuran-4,9-dione
CID 123549190
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione
CID 121336220

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione (CID 155535701) is 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione is Cn1cccc1/C=C/C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione?
The InChIKey is XSZRUVPTTIPSQL-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H13NO4/c1-21-10-4-5-12(21)8-9-16(22)17-11-15-18(23)13-6-2-3-7-14(13)19(24)20(15)25-17/h2-11H,1H3/b9-8+.
What are the key properties of 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione?
2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione has a molecular weight of 331.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 155535701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).