3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C26H25ClO5 — CID 46219536

IUPAC3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOCCOc1ccc2c(c1)OC1(c3ccc(Cl)cc3)C(c3ccccc3)CC(O)C21O
InChIInChI=1S/C26H25ClO5/c1-30-13-14-31-20-11-12-21-23(15-20)32-26(18-7-9-19(27)10-8-18)22(16-24(28)25(21,26)29)17-5-3-2-4-6-17/h2-12,15,22,24,28-29H,13-14,16H2,1H3
InChIKeyMYUFRGXIWPJXPY-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.39
Rot. Bonds6

About 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 46219536) has the molecular formula C26H25ClO5 and a molecular weight of 452.93 g/mol. Its IUPAC name is 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID46219536
Molecular FormulaC26H25ClO5
Molecular Weight452.93 g/mol
Exact Mass452.14
IUPAC Name3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOCCOc1ccc2c(c1)OC1(c3ccc(Cl)cc3)C(c3ccccc3)CC(O)C21O
InChIInChI=1S/C26H25ClO5/c1-30-13-14-31-20-11-12-21-23(15-20)32-26(18-7-9-19(27)10-8-18)22(16-24(28)25(21,26)29)17-5-3-2-4-6-17/h2-12,15,22,24,28-29H,13-14,16H2,1H3
InChIKeyMYUFRGXIWPJXPY-UHFFFAOYSA-N
XLogP4.39
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91483869
3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46218903
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 90946662
(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)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91107305
(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
(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 11486463
3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-8b-hydroxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
CID 155929712
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129150543

Frequently Asked Questions

What is the IUPAC name of 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 46219536) is 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COCCOc1ccc2c(c1)OC1(c3ccc(Cl)cc3)C(c3ccccc3)CC(O)C21O.
What is the InChIKey of 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is MYUFRGXIWPJXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO5/c1-30-13-14-31-20-11-12-21-23(15-20)32-26(18-7-9-19(27)10-8-18)22(16-24(28)25(21,26)29)17-5-3-2-4-6-17/h2-12,15,22,24,28-29H,13-14,16H2,1H3.
What are the key properties of 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 452.93 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 46219536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).