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

C25H24FNO4 — CID 78248988

IUPAC1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CN2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FNO4/c1-30-18-12-6-15(7-13-18)14-27-22(16-8-10-17(26)11-9-16)21-23(28)19-4-2-3-5-20(19)31-24(21)25(27)29/h6-13,19-20,22H,2-5,14H2,1H3
InChIKeyHLAXPAZWRWHBGI-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.33
Rot. Bonds4

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

1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78248988) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78248988
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CN2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FNO4/c1-30-18-12-6-15(7-13-18)14-27-22(16-8-10-17(26)11-9-16)21-23(28)19-4-2-3-5-20(19)31-24(21)25(27)29/h6-13,19-20,22H,2-5,14H2,1H3
InChIKeyHLAXPAZWRWHBGI-UHFFFAOYSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CN2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HLAXPAZWRWHBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-30-18-12-6-15(7-13-18)14-27-22(16-8-10-17(26)11-9-16)21-23(28)19-4-2-3-5-20(19)31-24(21)25(27)29/h6-13,19-20,22H,2-5,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 421.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78248988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).