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

C26H26FNO5 — CID 78261505

IUPAC2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O
InChIInChI=1S/C26H26FNO5/c1-14-3-10-20-18(11-14)24(30)22-23(16-6-9-19(29)21(12-16)32-2)28(26(31)25(22)33-20)13-15-4-7-17(27)8-5-15/h4-9,12,14,18,20,23,29H,3,10-11,13H2,1-2H3
InChIKeyHLXPXNGSBIYULE-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.28
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78261505) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78261505
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O
InChIInChI=1S/C26H26FNO5/c1-14-3-10-20-18(11-14)24(30)22-23(16-6-9-19(29)21(12-16)32-2)28(26(31)25(22)33-20)13-15-4-7-17(27)8-5-15/h4-9,12,14,18,20,23,29H,3,10-11,13H2,1-2H3
InChIKeyHLXPXNGSBIYULE-UHFFFAOYSA-N
XLogP4.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78261505) is 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2Cc2ccc(F)cc2)ccc1O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HLXPXNGSBIYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-14-3-10-20-18(11-14)24(30)22-23(16-6-9-19(29)21(12-16)32-2)28(26(31)25(22)33-20)13-15-4-7-17(27)8-5-15/h4-9,12,14,18,20,23,29H,3,10-11,13H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78261505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).