5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione

C26H14O3 — CID 12614696

IUPAC5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(-c1cc3ccccc3o1)c1ccccc21
InChIInChI=1S/C26H14O3/c27-25-18-10-4-5-11-19(18)26(28)24-17-9-3-2-8-16(17)20(14-21(24)25)23-13-15-7-1-6-12-22(15)29-23/h1-14H
InChIKeyKNTKHFCYRSEPMT-UHFFFAOYSA-N
MW374.39 g/mol
LogP6.03
Rot. Bonds1

About 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione

5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione (PubChem CID 12614696) has the molecular formula C26H14O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione
PubChem CID12614696
Molecular FormulaC26H14O3
Molecular Weight374.39 g/mol
Exact Mass374.09
IUPAC Name5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(-c1cc3ccccc3o1)c1ccccc21
InChIInChI=1S/C26H14O3/c27-25-18-10-4-5-11-19(18)26(28)24-17-9-3-2-8-16(17)20(14-21(24)25)23-13-15-7-1-6-12-22(15)29-23/h1-14H
InChIKeyKNTKHFCYRSEPMT-UHFFFAOYSA-N
XLogP6.03
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-1-benzofuran
CID 14669096
5-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene-7,12-dione
CID 59412590
2-[4-(1-benzofuran-2-yl)-2,5-dichlorophenyl]-1-benzofuran
CID 67296045
5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
CID 12614719
4-[4-[10-(1-benzofuran-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 177094657
2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
CID 59601077
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055
2-(2-ethenylphenyl)-1-benzofuran
CID 173437149
2-[2-(iodomethyl)phenyl]-1-benzofuran
CID 146186545
2-pyren-1-yl-1-benzofuran
CID 59390386
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
CID 177473351

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione?
The IUPAC name of 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione (CID 12614696) is 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione.
What is the SMILES notation for 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione?
The canonical SMILES for 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione is O=C1c2ccccc2C(=O)c2c1cc(-c1cc3ccccc3o1)c1ccccc21.
What is the InChIKey of 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione?
The InChIKey is KNTKHFCYRSEPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O3/c27-25-18-10-4-5-11-19(18)26(28)24-17-9-3-2-8-16(17)20(14-21(24)25)23-13-15-7-1-6-12-22(15)29-23/h1-14H.
What are the key properties of 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione?
5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione has a molecular weight of 374.39 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 12614696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).