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

C28H27BrFNO5 — CID 67609276

IUPACN-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide
SMILESCCC(=O)NC1CC(c2cccc(F)c2)C2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3C12O
InChIInChI=1S/C28H27BrFNO5/c1-4-25(32)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,33)26-22(35-3)13-20(34-2)14-23(26)36-28/h5-14,21,24,33H,4,15H2,1-3H3,(H,31,32)
InChIKeyZQOVNXHHRHEKCT-UHFFFAOYSA-N
MW556.43 g/mol
LogP5.16
Rot. Bonds6

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

N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide (PubChem CID 67609276) has the molecular formula C28H27BrFNO5 and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide.

Molecular Properties

Compound NameN-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide
PubChem CID67609276
Molecular FormulaC28H27BrFNO5
Molecular Weight556.43 g/mol
Exact Mass555.11
IUPAC NameN-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide
SMILESCCC(=O)NC1CC(c2cccc(F)c2)C2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3C12O
InChIInChI=1S/C28H27BrFNO5/c1-4-25(32)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,33)26-22(35-3)13-20(34-2)14-23(26)36-28/h5-14,21,24,33H,4,15H2,1-3H3,(H,31,32)
InChIKeyZQOVNXHHRHEKCT-UHFFFAOYSA-N
XLogP5.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide 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 N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
The IUPAC name of N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide (CID 67609276) is N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide.
What is the SMILES notation for N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
The canonical SMILES for N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide is CCC(=O)NC1CC(c2cccc(F)c2)C2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3C12O.
What is the InChIKey of N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
The InChIKey is ZQOVNXHHRHEKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFNO5/c1-4-25(32)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,33)26-22(35-3)13-20(34-2)14-23(26)36-28/h5-14,21,24,33H,4,15H2,1-3H3,(H,31,32).
What are the key properties of N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide has a molecular weight of 556.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide is sourced from PubChem (CID 67609276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).