(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H18FNO5 — CID 27315202

About (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27315202) has the molecular formula C25H18FNO5 and a molecular weight of 431.42 g/mol. Its IUPAC name is (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27315202
• Molecular Formula: C25H18FNO5
• Molecular Weight: 431.42 g/mol
• Exact Mass: 431.12
• IUPAC Name: (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O
• InChI: InChI=1S/C25H18FNO5/c1-31-20-11-15(7-9-18(20)28)22-21-23(29)17-12-16(26)8-10-19(17)32-24(21)25(30)27(22)13-14-5-3-2-4-6-14/h2-12,22,28H,13H2,1H3/t22-/m0/s1
• InChIKey: PTOLVZMYRVLNPM-QFIPXVFZSA-N
• XLogP: 4.39
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.42
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27315202) is (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O.

What is the InChIKey of (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PTOLVZMYRVLNPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18FNO5/c1-31-20-11-15(7-9-18(20)28)22-21-23(29)17-12-16(26)8-10-19(17)32-24(21)25(30)27(22)13-14-5-3-2-4-6-14/h2-12,22,28H,13H2,1H3/t22-/m0/s1.

What are the key properties of (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 431.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27315202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).