ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate

C24H31FN4O7 — CID 70003925

About ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate

ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate (PubChem CID 70003925) has the molecular formula C24H31FN4O7 and a molecular weight of 506.53 g/mol. Its IUPAC name is ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate
• PubChem CID: 70003925
• Molecular Formula: C24H31FN4O7
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.22
• IUPAC Name: ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate
• SMILES: CCNC(=O)ONN=Cc1ccc(N[C@@H](C(=O)OCC)c2cc(OCC)c(OCCO)cc2F)cc1
• InChI: InChI=1S/C24H31FN4O7/c1-4-26-24(32)36-29-27-15-16-7-9-17(10-8-16)28-22(23(31)34-6-3)18-13-20(33-5-2)21(14-19(18)25)35-12-11-30/h7-10,13-15,22,28-30H,4-6,11-12H2,1-3H3,(H,26,32)/t22-/m1/s1
• InChIKey: UTTJWSWGMWJQCS-JOCHJYFZSA-N
• XLogP: 2.90
• TPSA: 139.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate?

The IUPAC name of ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate (CID 70003925) is ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate.

What is the SMILES notation for ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate?

The canonical SMILES for ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate is CCNC(=O)ONN=Cc1ccc(N[C@@H](C(=O)OCC)c2cc(OCC)c(OCCO)cc2F)cc1.

What is the InChIKey of ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate?

The InChIKey is UTTJWSWGMWJQCS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31FN4O7/c1-4-26-24(32)36-29-27-15-16-7-9-17(10-8-16)28-22(23(31)34-6-3)18-13-20(33-5-2)21(14-19(18)25)35-12-11-30/h7-10,13-15,22,28-30H,4-6,11-12H2,1-3H3,(H,26,32)/t22-/m1/s1.

What are the key properties of ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate?

ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate has a molecular weight of 506.53 g/mol, XLogP of 2.90, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate is sourced from PubChem (CID 70003925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).