8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde

C23H16BrNO3 — CID 122229311

IUPAC8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde
SMILESO=CC1=Cc2ccccc2C=C(/C=C2\CC(=O)N(c3ccc(Br)cc3)C2=O)C1
InChIInChI=1S/C23H16BrNO3/c24-20-5-7-21(8-6-20)25-22(27)13-19(23(25)28)11-15-9-16(14-26)12-18-4-2-1-3-17(18)10-15/h1-8,10-12,14H,9,13H2/b19-11+
InChIKeyCSSGQDQBLHKTEX-YBFXNURJSA-N
MW434.29 g/mol
LogP4.71
Rot. Bonds3

About 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde

8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde (PubChem CID 122229311) has the molecular formula C23H16BrNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde.

Molecular Properties

Compound Name8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde
PubChem CID122229311
Molecular FormulaC23H16BrNO3
Molecular Weight434.29 g/mol
Exact Mass433.03
IUPAC Name8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde
SMILESO=CC1=Cc2ccccc2C=C(/C=C2\CC(=O)N(c3ccc(Br)cc3)C2=O)C1
InChIInChI=1S/C23H16BrNO3/c24-20-5-7-21(8-6-20)25-22(27)13-19(23(25)28)11-15-9-16(14-26)12-18-4-2-1-3-17(18)10-15/h1-8,10-12,14H,9,13H2/b19-11+
InChIKeyCSSGQDQBLHKTEX-YBFXNURJSA-N
XLogP4.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde?
The IUPAC name of 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde (CID 122229311) is 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde.
What is the SMILES notation for 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde?
The canonical SMILES for 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde is O=CC1=Cc2ccccc2C=C(/C=C2\CC(=O)N(c3ccc(Br)cc3)C2=O)C1.
What is the InChIKey of 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde?
The InChIKey is CSSGQDQBLHKTEX-YBFXNURJSA-N. The full InChI is InChI=1S/C23H16BrNO3/c24-20-5-7-21(8-6-20)25-22(27)13-19(23(25)28)11-15-9-16(14-26)12-18-4-2-1-3-17(18)10-15/h1-8,10-12,14H,9,13H2/b19-11+.
What are the key properties of 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde?
8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde has a molecular weight of 434.29 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-7H-benzo[7]annulene-6-carbaldehyde is sourced from PubChem (CID 122229311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).