ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate

C26H35ClN2O5 — CID 21072941

About ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate

ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate (PubChem CID 21072941) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate
• PubChem CID: 21072941
• Molecular Formula: C26H35ClN2O5
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.22
• IUPAC Name: ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate
• SMILES: CCOC(=O)CCCNc1ccc(Cl)cc1Oc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H35ClN2O5/c1-7-32-23(30)12-9-15-28-21-14-13-19(27)17-22(21)33-20-11-8-10-18(16-20)26(5,6)29-24(31)34-25(2,3)4/h8,10-11,13-14,16-17,28H,7,9,12,15H2,1-6H3,(H,29,31)
• InChIKey: NNUMGIBRHBJCFX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate?

The IUPAC name of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate (CID 21072941) is ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate.

What is the SMILES notation for ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate?

The canonical SMILES for ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate is CCOC(=O)CCCNc1ccc(Cl)cc1Oc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate?

The InChIKey is NNUMGIBRHBJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O5/c1-7-32-23(30)12-9-15-28-21-14-13-19(27)17-22(21)33-20-11-8-10-18(16-20)26(5,6)29-24(31)34-25(2,3)4/h8,10-11,13-14,16-17,28H,7,9,12,15H2,1-6H3,(H,29,31).

What are the key properties of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate?

ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate has a molecular weight of 491.03 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]anilino]butanoate is sourced from PubChem (CID 21072941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).