ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate

C27H31Cl2N5O6 — CID 147484062

About ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate

ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate (PubChem CID 147484062) has the molecular formula C27H31Cl2N5O6 and a molecular weight of 592.48 g/mol. Its IUPAC name is ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate
• PubChem CID: 147484062
• Molecular Formula: C27H31Cl2N5O6
• Molecular Weight: 592.48 g/mol
• Exact Mass: 591.17
• IUPAC Name: ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCCNc1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
• InChI: InChI=1S/C27H31Cl2N5O6/c1-2-37-25(35)14-33-26(36)32-10-9-31-20-4-6-21(7-5-20)38-15-22-16-39-27(40-22,17-34-12-11-30-18-34)23-8-3-19(28)13-24(23)29/h3-8,11-13,18,22,31H,2,9-10,14-17H2,1H3,(H2,32,33,36)/t22-,27-/m1/s1
• InChIKey: FEFNSLWDOPXMJO-AJTFRIOCSA-N
• XLogP: 3.81
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate (CID 147484062) is ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCCNc1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.

What is the InChIKey of ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate?

The InChIKey is FEFNSLWDOPXMJO-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H31Cl2N5O6/c1-2-37-25(35)14-33-26(36)32-10-9-31-20-4-6-21(7-5-20)38-15-22-16-39-27(40-22,17-34-12-11-30-18-34)23-8-3-19(28)13-24(23)29/h3-8,11-13,18,22,31H,2,9-10,14-17H2,1H3,(H2,32,33,36)/t22-,27-/m1/s1.

What are the key properties of ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate?

ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate has a molecular weight of 592.48 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylcarbamoylamino]acetate is sourced from PubChem (CID 147484062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).