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

C27H25ClFNO5 — CID 167495453

IUPACN-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(C)=O)C21O
InChIInChI=1S/C27H25ClFNO5/c1-15(31)30-24-14-21(16-5-4-6-19(29)11-16)27(17-7-9-18(28)10-8-17)26(24,32)25-22(34-3)12-20(33-2)13-23(25)35-27/h4-13,21,24,32H,14H2,1-3H3,(H,30,31)
InChIKeyZACVBSUFGQPTDG-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.66
Rot. Bonds5

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

N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide (PubChem CID 167495453) has the molecular formula C27H25ClFNO5 and a molecular weight of 497.95 g/mol. Its IUPAC name is N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide.

Molecular Properties

Compound NameN-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
PubChem CID167495453
Molecular FormulaC27H25ClFNO5
Molecular Weight497.95 g/mol
Exact Mass497.14
IUPAC NameN-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(C)=O)C21O
InChIInChI=1S/C27H25ClFNO5/c1-15(31)30-24-14-21(16-5-4-6-19(29)11-16)27(17-7-9-18(28)10-8-17)26(24,32)25-22(34-3)12-20(33-2)13-23(25)35-27/h4-13,21,24,32H,14H2,1-3H3,(H,30,31)
InChIKeyZACVBSUFGQPTDG-UHFFFAOYSA-N
XLogP4.66
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
The IUPAC name of N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide (CID 167495453) is N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide.
What is the SMILES notation for N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
The canonical SMILES for N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide is COc1cc(OC)c2c(c1)OC1(c3ccc(Cl)cc3)C(c3cccc(F)c3)CC(NC(C)=O)C21O.
What is the InChIKey of N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
The InChIKey is ZACVBSUFGQPTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO5/c1-15(31)30-24-14-21(16-5-4-6-19(29)11-16)27(17-7-9-18(28)10-8-17)26(24,32)25-22(34-3)12-20(33-2)13-23(25)35-27/h4-13,21,24,32H,14H2,1-3H3,(H,30,31).
What are the key properties of N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide has a molecular weight of 497.95 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide is sourced from PubChem (CID 167495453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).