(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C29H32ClNO4 — CID 123782942

IUPAC(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCCN(CC)CCOc1ccc2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3ccccc3)C[C@H](O)[C@]21O
InChIInChI=1S/C29H32ClNO4/c1-3-31(4-2)16-17-34-23-14-15-24-26(18-23)35-29(21-10-12-22(30)13-11-21)25(19-27(32)28(24,29)33)20-8-6-5-7-9-20/h5-15,18,25,27,32-33H,3-4,16-17,19H2,1-2H3/t25-,27+,28-,29-/m1/s1
InChIKeyYYZUNDHHRRMBNJ-KKAKYAENSA-N
MW494.03 g/mol
LogP5.08
Rot. Bonds8

About (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 123782942) has the molecular formula C29H32ClNO4 and a molecular weight of 494.03 g/mol. Its IUPAC name is (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID123782942
Molecular FormulaC29H32ClNO4
Molecular Weight494.03 g/mol
Exact Mass493.20
IUPAC Name(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCCN(CC)CCOc1ccc2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3ccccc3)C[C@H](O)[C@]21O
InChIInChI=1S/C29H32ClNO4/c1-3-31(4-2)16-17-34-23-14-15-24-26(18-23)35-29(21-10-12-22(30)13-11-21)25(19-27(32)28(24,29)33)20-8-6-5-7-9-20/h5-15,18,25,27,32-33H,3-4,16-17,19H2,1-2H3/t25-,27+,28-,29-/m1/s1
InChIKeyYYZUNDHHRRMBNJ-KKAKYAENSA-N
XLogP5.08
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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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
3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46219536
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91483869
(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
3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46218903
(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
1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenyl-3,4-dihydro-2H-naphthalen-1-ol
CID 15755
2-[4-[3-(4-chlorophenyl)-5-phenylphenyl]phenoxy]-N,N-diethylethanamine
CID 160547333
3a-(4-bromophenyl)-6-ethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 69000684

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (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) is (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is CCN(CC)CCOc1ccc2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3ccccc3)C[C@H](O)[C@]21O.
What is the InChIKey of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is YYZUNDHHRRMBNJ-KKAKYAENSA-N. The full InChI is InChI=1S/C29H32ClNO4/c1-3-31(4-2)16-17-34-23-14-15-24-26(18-23)35-29(21-10-12-22(30)13-11-21)25(19-27(32)28(24,29)33)20-8-6-5-7-9-20/h5-15,18,25,27,32-33H,3-4,16-17,19H2,1-2H3/t25-,27+,28-,29-/m1/s1.
What are the key properties of (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 494.03 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 123782942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).