2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

C27H25F2N3O3 — CID 143000225

About 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (PubChem CID 143000225) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• PubChem CID: 143000225
• Molecular Formula: C27H25F2N3O3
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• SMILES: C/C=C\C(=C/C)C(O)c1nc2c(nc1NC(=O)Cc1ccc(F)c(F)c1)CCc1cc(O)ccc1-2
• InChI: InChI=1S/C27H25F2N3O3/c1-3-5-16(4-2)26(35)25-27(31-23(34)13-15-6-10-20(28)21(29)12-15)30-22-11-7-17-14-18(33)8-9-19(17)24(22)32-25/h3-6,8-10,12,14,26,33,35H,7,11,13H2,1-2H3,(H,30,31,34)/b5-3-,16-4+
• InChIKey: LRRLNEGGOZIYQL-SXWJATKCSA-N
• XLogP: 4.96
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (CID 143000225) is 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is C/C=C\C(=C/C)C(O)c1nc2c(nc1NC(=O)Cc1ccc(F)c(F)c1)CCc1cc(O)ccc1-2.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The InChIKey is LRRLNEGGOZIYQL-SXWJATKCSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-3-5-16(4-2)26(35)25-27(31-23(34)13-15-6-10-20(28)21(29)12-15)30-22-11-7-17-14-18(33)8-9-19(17)24(22)32-25/h3-6,8-10,12,14,26,33,35H,7,11,13H2,1-2H3,(H,30,31,34)/b5-3-,16-4+.

What are the key properties of 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide has a molecular weight of 477.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[2-[(Z,2E)-2-ethylidene-1-hydroxypent-3-enyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is sourced from PubChem (CID 143000225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).