3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one

C22H14O4 — CID 141369009

IUPAC3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(C3=C4C=CC=CC4C(=O)O3)cc2)=C2C=CC=CC12
InChIInChI=1S/C22H14O4/c23-21-17-7-3-1-5-15(17)19(25-21)13-9-11-14(12-10-13)20-16-6-2-4-8-18(16)22(24)26-20/h1-12,17-18H
InChIKeyXPZMVEZMTNFFMW-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.71
Rot. Bonds2

About 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one

3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one (PubChem CID 141369009) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one
PubChem CID141369009
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(C3=C4C=CC=CC4C(=O)O3)cc2)=C2C=CC=CC12
InChIInChI=1S/C22H14O4/c23-21-17-7-3-1-5-15(17)19(25-21)13-9-11-14(12-10-13)20-16-6-2-4-8-18(16)22(24)26-20/h1-12,17-18H
InChIKeyXPZMVEZMTNFFMW-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-sulfanyl-7aH-2-benzofuran-1-one
CID 141079473
3-chloro-7aH-2-benzofuran-1-one
CID 141049124
4-(4-fluorophenyl)-8aH-phthalazin-1-one
CID 138059284
4-methyl-8aH-phthalazin-1-one
CID 57273587
4-chloro-8aH-naphthalen-1-one
CID 91543564
2-(4-fluorophenyl)-4aH-quinazolin-4-one
CID 78213954
4-thiophen-2-yl-8aH-phthalazin-1-one
CID 78203934
2-(4-bromophenyl)-4aH-quinolin-4-one
CID 74601109
1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
CID 100921199
5-bromo-4a,10a-dihydronaphtho[1,2-b][1]benzofuran
CID 152782774
3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid
CID 70412639
(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene
CID 144569451

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one?
The IUPAC name of 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one (CID 141369009) is 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one is O=C1OC(c2ccc(C3=C4C=CC=CC4C(=O)O3)cc2)=C2C=CC=CC12.
What is the InChIKey of 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one?
The InChIKey is XPZMVEZMTNFFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c23-21-17-7-3-1-5-15(17)19(25-21)13-9-11-14(12-10-13)20-16-6-2-4-8-18(16)22(24)26-20/h1-12,17-18H.
What are the key properties of 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one?
3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one has a molecular weight of 342.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one is sourced from PubChem (CID 141369009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).