tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal

C52H62F3N7O13 — CID 161144840

About tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal

tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal (PubChem CID 161144840) has the molecular formula C52H62F3N7O13 and a molecular weight of 1050.10 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal
• PubChem CID: 161144840
• Molecular Formula: C52H62F3N7O13
• Molecular Weight: 1050.10 g/mol
• Exact Mass: 1049.44
• IUPAC Name: tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal
• SMILES: CC(C)(C)OC(=O)NCC#Cc1cc([N+](=O)[O-])ccc1Oc1cc(N)cc(C(F)(F)F)c1.CCC=O.Cc1cc(NCCNC(=O)OC(C)(C)C)cc(Oc2ccc([N+](=O)[O-])cc2C#CCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H36N4O7.C21H20F3N3O5.C3H6O/c1-19-15-21(29-13-14-31-26(34)39-28(5,6)7)18-23(16-19)37-24-11-10-22(32(35)36)17-20(24)9-8-12-30-25(33)38-27(2,3)4;1-20(2,3)32-19(28)26-8-4-5-13-9-16(27(29)30)6-7-18(13)31-17-11-14(21(22,23)24)10-15(25)12-17;1-2-3-4/h10-11,15-18,29H,12-14H2,1-7H3,(H,30,33)(H,31,34);6-7,9-12H,8,25H2,1-3H3,(H,26,28);3H,2H2,1H3
• InChIKey: UNXIHHLZQBDYRB-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 274.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.10
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal?

The IUPAC name of tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal (CID 161144840) is tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal.

What is the SMILES notation for tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal?

The canonical SMILES for tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal is CC(C)(C)OC(=O)NCC#Cc1cc([N+](=O)[O-])ccc1Oc1cc(N)cc(C(F)(F)F)c1.CCC=O.Cc1cc(NCCNC(=O)OC(C)(C)C)cc(Oc2ccc([N+](=O)[O-])cc2C#CCNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal?

The InChIKey is UNXIHHLZQBDYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7.C21H20F3N3O5.C3H6O/c1-19-15-21(29-13-14-31-26(34)39-28(5,6)7)18-23(16-19)37-24-11-10-22(32(35)36)17-20(24)9-8-12-30-25(33)38-27(2,3)4;1-20(2,3)32-19(28)26-8-4-5-13-9-16(27(29)30)6-7-18(13)31-17-11-14(21(22,23)24)10-15(25)12-17;1-2-3-4/h10-11,15-18,29H,12-14H2,1-7H3,(H,30,33)(H,31,34);6-7,9-12H,8,25H2,1-3H3,(H,26,28);3H,2H2,1H3.

What are the key properties of tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal?

tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal has a molecular weight of 1050.10 g/mol, XLogP of 10.97, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[3-amino-5-(trifluoromethyl)phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;tert-butyl N-[3-[2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]-5-nitrophenyl]prop-2-ynyl]carbamate;propanal is sourced from PubChem (CID 161144840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).