3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea

C28H28ClFN2O5 — CID 67949364

IUPAC3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)N(C)C)[C@@]21O
InChIInChI=1S/C28H28ClFN2O5/c1-32(2)26(33)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,34)25-22(36-4)13-20(35-3)14-23(25)37-28/h5-14,21,24,34H,15H2,1-4H3,(H,31,33)/t21-,24-,27+,28-/m0/s1
InChIKeyQCKWIAIFJDRBOV-TXSIRGRGSA-N
MW526.99 g/mol
LogP4.80
Rot. Bonds5

About 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea

3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea (PubChem CID 67949364) has the molecular formula C28H28ClFN2O5 and a molecular weight of 526.99 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
PubChem CID67949364
Molecular FormulaC28H28ClFN2O5
Molecular Weight526.99 g/mol
Exact Mass526.17
IUPAC Name3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)N(C)C)[C@@]21O
InChIInChI=1S/C28H28ClFN2O5/c1-32(2)26(33)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,34)25-22(36-4)13-20(35-3)14-23(25)37-28/h5-14,21,24,34H,15H2,1-4H3,(H,31,33)/t21-,24-,27+,28-/m0/s1
InChIKeyQCKWIAIFJDRBOV-TXSIRGRGSA-N
XLogP4.80
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-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)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea (CID 67949364) is 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-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)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-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)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)N(C)C)[C@@]21O.
What is the InChIKey of 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea?
The InChIKey is QCKWIAIFJDRBOV-TXSIRGRGSA-N. The full InChI is InChI=1S/C28H28ClFN2O5/c1-32(2)26(33)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,34)25-22(36-4)13-20(35-3)14-23(25)37-28/h5-14,21,24,34H,15H2,1-4H3,(H,31,33)/t21-,24-,27+,28-/m0/s1.
What are the key properties of 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea?
3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea has a molecular weight of 526.99 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-1,1-dimethylurea is sourced from PubChem (CID 67949364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).