1-[(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]-3-cyclopentylurea

C31H32ClFN2O5 — CID 167495454

IUPAC1-[(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]-3-cyclopentylurea
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)NC3CCCC3)[C@@]21O
InChIInChI=1S/C31H32ClFN2O5/c1-38-23-15-25(39-2)28-26(16-23)40-31(19-10-12-20(32)13-11-19)24(18-6-5-7-21(33)14-18)17-27(30(28,31)37)35-29(36)34-22-8-3-4-9-22/h5-7,10-16,22,24,27,37H,3-4,8-9,17H2,1-2H3,(H2,34,35,36)/t24-,27-,30+,31-/m0/s1
InChIKeyOIWGQJZFYQFIER-AZSKPKGDSA-N
MW567.06 g/mol
LogP5.77
Rot. Bonds6

About 1-[(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]-3-cyclopentylurea

1-[(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]-3-cyclopentylurea (PubChem CID 167495454) has the molecular formula C31H32ClFN2O5 and a molecular weight of 567.06 g/mol. Its IUPAC name is 1-[(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]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(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]-3-cyclopentylurea
PubChem CID167495454
Molecular FormulaC31H32ClFN2O5
Molecular Weight567.06 g/mol
Exact Mass566.20
IUPAC Name1-[(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]-3-cyclopentylurea
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)NC3CCCC3)[C@@]21O
InChIInChI=1S/C31H32ClFN2O5/c1-38-23-15-25(39-2)28-26(16-23)40-31(19-10-12-20(32)13-11-19)24(18-6-5-7-21(33)14-18)17-27(30(28,31)37)35-29(36)34-22-8-3-4-9-22/h5-7,10-16,22,24,27,37H,3-4,8-9,17H2,1-2H3,(H2,34,35,36)/t24-,27-,30+,31-/m0/s1
InChIKeyOIWGQJZFYQFIER-AZSKPKGDSA-N
XLogP5.77
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(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]-3-cyclopentylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-cyclopentylurea?
The IUPAC name of 1-[(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]-3-cyclopentylurea (CID 167495454) is 1-[(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]-3-cyclopentylurea.
What is the SMILES notation for 1-[(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]-3-cyclopentylurea?
The canonical SMILES for 1-[(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]-3-cyclopentylurea is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)NC3CCCC3)[C@@]21O.
What is the InChIKey of 1-[(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]-3-cyclopentylurea?
The InChIKey is OIWGQJZFYQFIER-AZSKPKGDSA-N. The full InChI is InChI=1S/C31H32ClFN2O5/c1-38-23-15-25(39-2)28-26(16-23)40-31(19-10-12-20(32)13-11-19)24(18-6-5-7-21(33)14-18)17-27(30(28,31)37)35-29(36)34-22-8-3-4-9-22/h5-7,10-16,22,24,27,37H,3-4,8-9,17H2,1-2H3,(H2,34,35,36)/t24-,27-,30+,31-/m0/s1.
What are the key properties of 1-[(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]-3-cyclopentylurea?
1-[(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]-3-cyclopentylurea has a molecular weight of 567.06 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-cyclopentylurea is sourced from PubChem (CID 167495454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).