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

C27H25ClFNO6 — CID 78075238

IUPACmethyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate
SMILESCOC(=O)NC1CC(c2cccc(F)c2)C2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3C12O
InChIInChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31)
InChIKeyBRQYDEUIFACDDZ-UHFFFAOYSA-N
MW513.95 g/mol
LogP4.88
Rot. Bonds5

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

methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate (PubChem CID 78075238) has the molecular formula C27H25ClFNO6 and a molecular weight of 513.95 g/mol. Its IUPAC name is methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate
PubChem CID78075238
Molecular FormulaC27H25ClFNO6
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Namemethyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate
SMILESCOC(=O)NC1CC(c2cccc(F)c2)C2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3C12O
InChIInChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31)
InChIKeyBRQYDEUIFACDDZ-UHFFFAOYSA-N
XLogP4.88
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
The IUPAC name of methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate (CID 78075238) is methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate.
What is the SMILES notation for methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
The canonical SMILES for methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate is COC(=O)NC1CC(c2cccc(F)c2)C2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3C12O.
What is the InChIKey of methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
The InChIKey is BRQYDEUIFACDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31).
What are the key properties of methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate has a molecular weight of 513.95 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate is sourced from PubChem (CID 78075238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).