ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate

C35H35F6NO5 — CID 131977544

About ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate

ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate (PubChem CID 131977544) has the molecular formula C35H35F6NO5 and a molecular weight of 663.66 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate
• PubChem CID: 131977544
• Molecular Formula: C35H35F6NO5
• Molecular Weight: 663.66 g/mol
• Exact Mass: 663.24
• IUPAC Name: ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate
• SMILES: C=CC[C@@](COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1)N(CC(=C)C(=O)OCC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H35F6NO5/c1-5-17-33(28-15-11-8-12-16-28,23-47-25(4)27-18-29(34(36,37)38)20-30(19-27)35(39,40)41)42(21-24(3)31(43)45-6-2)32(44)46-22-26-13-9-7-10-14-26/h5,7-16,18-20,25H,1,3,6,17,21-23H2,2,4H3/t25?,33-/m1/s1
• InChIKey: XHFHSVVEDPCYMX-SARHOQKNSA-N
• XLogP: 9.03
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate?

The IUPAC name of ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate (CID 131977544) is ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate.

What is the SMILES notation for ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate?

The canonical SMILES for ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate is C=CC[C@@](COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1)N(CC(=C)C(=O)OCC)C(=O)OCc1ccccc1.

What is the InChIKey of ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate?

The InChIKey is XHFHSVVEDPCYMX-SARHOQKNSA-N. The full InChI is InChI=1S/C35H35F6NO5/c1-5-17-33(28-15-11-8-12-16-28,23-47-25(4)27-18-29(34(36,37)38)20-30(19-27)35(39,40)41)42(21-24(3)31(43)45-6-2)32(44)46-22-26-13-9-7-10-14-26/h5,7-16,18-20,25H,1,3,6,17,21-23H2,2,4H3/t25?,33-/m1/s1.

What are the key properties of ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate?

ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate has a molecular weight of 663.66 g/mol, XLogP of 9.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 131977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).