methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate

C27H31F3N2O6 — CID 58688761

About methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate

methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate (PubChem CID 58688761) has the molecular formula C27H31F3N2O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate
• PubChem CID: 58688761
• Molecular Formula: C27H31F3N2O6
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.21
• IUPAC Name: methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate
• SMILES: CCCc1c(OCCCNc2ccc(CC(=O)OC)cc2CCC(=O)OC)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C27H31F3N2O6/c1-4-6-19-22(11-9-20-25(19)38-32-26(20)27(28,29)30)37-14-5-13-31-21-10-7-17(16-24(34)36-3)15-18(21)8-12-23(33)35-2/h7,9-11,15,31H,4-6,8,12-14,16H2,1-3H3
• InChIKey: YPCOFRHEKZVQAA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate?

The IUPAC name of methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate (CID 58688761) is methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate.

What is the SMILES notation for methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate?

The canonical SMILES for methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate is CCCc1c(OCCCNc2ccc(CC(=O)OC)cc2CCC(=O)OC)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate?

The InChIKey is YPCOFRHEKZVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O6/c1-4-6-19-22(11-9-20-25(19)38-32-26(20)27(28,29)30)37-14-5-13-31-21-10-7-17(16-24(34)36-3)15-18(21)8-12-23(33)35-2/h7,9-11,15,31H,4-6,8,12-14,16H2,1-3H3.

What are the key properties of methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate?

methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate has a molecular weight of 536.55 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-(2-methoxy-2-oxoethyl)-2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]phenyl]propanoate is sourced from PubChem (CID 58688761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).