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

C26H25ClN2O3 — CID 155929712

IUPAC3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-8b-hydroxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Cl)cc3)Oc3ccccc3[C@]12O
InChIInChI=1S/C26H25ClN2O3/c1-29(2)24(30)28-23-16-21(17-8-4-3-5-9-17)26(18-12-14-19(27)15-13-18)25(23,31)20-10-6-7-11-22(20)32-26/h3-15,21,23,31H,16H2,1-2H3,(H,28,30)/t21-,23-,25-,26-/m0/s1
InChIKeySOJWCXJKZKQXCH-WVADOKLZSA-N
MW448.95 g/mol
LogP4.64
Rot. Bonds3

About 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

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 (PubChem CID 155929712) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-8b-hydroxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
PubChem CID155929712
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-8b-hydroxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Cl)cc3)Oc3ccccc3[C@]12O
InChIInChI=1S/C26H25ClN2O3/c1-29(2)24(30)28-23-16-21(17-8-4-3-5-9-17)26(18-12-14-19(27)15-13-18)25(23,31)20-10-6-7-11-22(20)32-26/h3-15,21,23,31H,16H2,1-2H3,(H,28,30)/t21-,23-,25-,26-/m0/s1
InChIKeySOJWCXJKZKQXCH-WVADOKLZSA-N
XLogP4.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46219536
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 6636247
(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
N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
CID 50994764
(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
(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
N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide
CID 171783101
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)N[C@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(Cl)cc3)Oc3ccccc3[C@]12O.
What is the InChIKey of 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?
The InChIKey is SOJWCXJKZKQXCH-WVADOKLZSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-29(2)24(30)28-23-16-21(17-8-4-3-5-9-17)26(18-12-14-19(27)15-13-18)25(23,31)20-10-6-7-11-22(20)32-26/h3-15,21,23,31H,16H2,1-2H3,(H,28,30)/t21-,23-,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.95 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155929712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).