[5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone

C33H33FN2O4 — CID 11444087

About [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone

[5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 11444087) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 11444087
• Molecular Formula: C33H33FN2O4
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.24
• IUPAC Name: [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone
• SMILES: COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C33H33FN2O4/c1-19-18-33(2,3)35-24-11-10-22-29(28(19)24)27(40-26-13-12-25(37)31(39-4)30(22)26)16-20-8-9-21(34)17-23(20)32(38)36-14-6-5-7-15-36/h8-13,16-18,35,37H,5-7,14-15H2,1-4H3/b27-16-
• InChIKey: LKFJGNOTTYBGRI-YUMHPJSZSA-N
• XLogP: 7.33
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone (CID 11444087) is [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone is COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone?

The InChIKey is LKFJGNOTTYBGRI-YUMHPJSZSA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-19-18-33(2,3)35-24-11-10-22-29(28(19)24)27(40-26-13-12-25(37)31(39-4)30(22)26)16-20-8-9-21(34)17-23(20)32(38)36-14-6-5-7-15-36/h8-13,16-18,35,37H,5-7,14-15H2,1-4H3/b27-16-.

What are the key properties of [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone?

[5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 540.64 g/mol, XLogP of 7.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-2-[(Z)-(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11444087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).