2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H24BrNO5 — CID 78261465

IUPAC2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccccc2)cc(Br)c1O
InChIInChI=1S/C25H24BrNO5/c1-31-19-12-15(11-17(26)23(19)29)21-20-22(28)16-9-5-6-10-18(16)32-24(20)25(30)27(21)13-14-7-3-2-4-8-14/h2-4,7-8,11-12,16,18,21,29H,5-6,9-10,13H2,1H3
InChIKeyOKSHJQBPVYNTRX-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.66
Rot. Bonds4

About 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78261465) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78261465
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Name2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccccc2)cc(Br)c1O
InChIInChI=1S/C25H24BrNO5/c1-31-19-12-15(11-17(26)23(19)29)21-20-22(28)16-9-5-6-10-18(16)32-24(20)25(30)27(21)13-14-7-3-2-4-8-14/h2-4,7-8,11-12,16,18,21,29H,5-6,9-10,13H2,1H3
InChIKeyOKSHJQBPVYNTRX-UHFFFAOYSA-N
XLogP4.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261453
1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248172
2-(furan-2-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74722427
2-ethyl-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78334730
1-(3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256560
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78369743
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248988
1-(4-butoxy-3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261381
1-benzyl-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3387017
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378065
1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256029
2-[2-(2-hydroxyethoxy)ethyl]-1-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260090

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78261465) is 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2Cc2ccccc2)cc(Br)c1O.
What is the InChIKey of 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OKSHJQBPVYNTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-31-19-12-15(11-17(26)23(19)29)21-20-22(28)16-9-5-6-10-18(16)32-24(20)25(30)27(21)13-14-7-3-2-4-8-14/h2-4,7-8,11-12,16,18,21,29H,5-6,9-10,13H2,1H3.
What are the key properties of 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 498.37 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78261465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).