3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one

C25H21BrO4 — CID 69000684

IUPAC3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
SMILESCCOc1ccc2c(c1)OC1(c3ccc(Br)cc3)C(c3ccccc3)CC(=O)C21O
InChIInChI=1S/C25H21BrO4/c1-2-29-19-12-13-20-22(14-19)30-25(17-8-10-18(26)11-9-17)21(15-23(27)24(20,25)28)16-6-4-3-5-7-16/h3-14,21,28H,2,15H2,1H3
InChIKeyIIKCEUFTRRSVQZ-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.08
Rot. Bonds4

About 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one

3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one (PubChem CID 69000684) has the molecular formula C25H21BrO4 and a molecular weight of 465.34 g/mol. Its IUPAC name is 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one.

Molecular Properties

Compound Name3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
PubChem CID69000684
Molecular FormulaC25H21BrO4
Molecular Weight465.34 g/mol
Exact Mass464.06
IUPAC Name3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
SMILESCCOc1ccc2c(c1)OC1(c3ccc(Br)cc3)C(c3ccccc3)CC(=O)C21O
InChIInChI=1S/C25H21BrO4/c1-2-29-19-12-13-20-22(14-19)30-25(17-8-10-18(26)11-9-17)21(15-23(27)24(20,25)28)16-6-4-3-5-7-16/h3-14,21,28H,2,15H2,1H3
InChIKeyIIKCEUFTRRSVQZ-UHFFFAOYSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-ethoxy-1,8b-dihydroxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 11620184
CID 143166809
CID 143166809
(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane
CID 160758672
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 123782942
3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46219536
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129155806
(1R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 11605124
(1R,3S,3aR,8bS)-1-amino-3a-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol
CID 11503658
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91483869
(2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 149060115
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91107305
(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 145318655

Frequently Asked Questions

What is the IUPAC name of 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
The IUPAC name of 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one (CID 69000684) is 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one.
What is the SMILES notation for 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
The canonical SMILES for 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one is CCOc1ccc2c(c1)OC1(c3ccc(Br)cc3)C(c3ccccc3)CC(=O)C21O.
What is the InChIKey of 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
The InChIKey is IIKCEUFTRRSVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO4/c1-2-29-19-12-13-20-22(14-19)30-25(17-8-10-18(26)11-9-17)21(15-23(27)24(20,25)28)16-6-4-3-5-7-16/h3-14,21,28H,2,15H2,1H3.
What are the key properties of 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?
3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one has a molecular weight of 465.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one is sourced from PubChem (CID 69000684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).