1-[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 167495445

IUPAC1-[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)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(=O)NC3CCCC3)C21O
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)
InChIKeyOIWGQJZFYQFIER-UHFFFAOYSA-N
MW567.06 g/mol
LogP5.77
Rot. Bonds6

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

1-[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 167495445) has the molecular formula C31H32ClFN2O5 and a molecular weight of 567.06 g/mol. Its IUPAC name is 1-[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-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-3-cyclopentylurea
PubChem CID167495445
Molecular FormulaC31H32ClFN2O5
Molecular Weight567.06 g/mol
Exact Mass566.20
IUPAC Name1-[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)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(=O)NC3CCCC3)C21O
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)
InChIKeyOIWGQJZFYQFIER-UHFFFAOYSA-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-[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[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-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-3-cyclopentylurea (CID 167495445) is 1-[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-[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-[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)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(=O)NC3CCCC3)C21O.
What is the InChIKey of 1-[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-UHFFFAOYSA-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).
What are the key properties of 1-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-3-cyclopentylurea?
1-[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-[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 167495445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).