N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide

C26H24BrNO5 — CID 50994763

IUPACN-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC=O)[C@@]21O
InChIInChI=1S/C26H24BrNO5/c1-31-19-12-21(32-2)24-22(13-19)33-26(17-8-10-18(27)11-9-17)20(16-6-4-3-5-7-16)14-23(28-15-29)25(24,26)30/h3-13,15,20,23,30H,14H2,1-2H3,(H,28,29)/t20-,23+,25+,26-/m0/s1
InChIKeyACQKJOLZXIPBJP-HCBGRYSISA-N
MW510.38 g/mol
LogP4.24
Rot. Bonds6

About N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide

N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide (PubChem CID 50994763) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide.

Molecular Properties

Compound NameN-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide
PubChem CID50994763
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC NameN-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC=O)[C@@]21O
InChIInChI=1S/C26H24BrNO5/c1-31-19-12-21(32-2)24-22(13-19)33-26(17-8-10-18(27)11-9-17)20(16-6-4-3-5-7-16)14-23(28-15-29)25(24,26)30/h3-13,15,20,23,30H,14H2,1-2H3,(H,28,29)/t20-,23+,25+,26-/m0/s1
InChIKeyACQKJOLZXIPBJP-HCBGRYSISA-N
XLogP4.24
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide?
The IUPAC name of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide (CID 50994763) is N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide.
What is the SMILES notation for N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide?
The canonical SMILES for N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC=O)[C@@]21O.
What is the InChIKey of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide?
The InChIKey is ACQKJOLZXIPBJP-HCBGRYSISA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-31-19-12-21(32-2)24-22(13-19)33-26(17-8-10-18(27)11-9-17)20(16-6-4-3-5-7-16)14-23(28-15-29)25(24,26)30/h3-13,15,20,23,30H,14H2,1-2H3,(H,28,29)/t20-,23+,25+,26-/m0/s1.
What are the key properties of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide?
N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide has a molecular weight of 510.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide is sourced from PubChem (CID 50994763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).