methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate

C26H27F3N2O5 — CID 58688788

IUPACmethyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate
SMILESCCCc1c(OCCCN2C(=O)CCc3cc(CC(=O)OC)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H27F3N2O5/c1-3-5-18-21(10-8-19-24(18)36-30-25(19)26(27,28)29)35-13-4-12-31-20-9-6-16(15-23(33)34-2)14-17(20)7-11-22(31)32/h6,8-10,14H,3-5,7,11-13,15H2,1-2H3
InChIKeyLRYUBENGUGXRAP-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.26
Rot. Bonds9

About methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate

methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate (PubChem CID 58688788) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate
PubChem CID58688788
Molecular FormulaC26H27F3N2O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Namemethyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate
SMILESCCCc1c(OCCCN2C(=O)CCc3cc(CC(=O)OC)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H27F3N2O5/c1-3-5-18-21(10-8-19-24(18)36-30-25(19)26(27,28)29)35-13-4-12-31-20-9-6-16(15-23(33)34-2)14-17(20)7-11-22(31)32/h6,8-10,14H,3-5,7,11-13,15H2,1-2H3
InChIKeyLRYUBENGUGXRAP-UHFFFAOYSA-N
XLogP5.26
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate (CID 58688788) is methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate is CCCc1c(OCCCN2C(=O)CCc3cc(CC(=O)OC)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate?
The InChIKey is LRYUBENGUGXRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-3-5-18-21(10-8-19-24(18)36-30-25(19)26(27,28)29)35-13-4-12-31-20-9-6-16(15-23(33)34-2)14-17(20)7-11-22(31)32/h6,8-10,14H,3-5,7,11-13,15H2,1-2H3.
What are the key properties of methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate?
methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate has a molecular weight of 504.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3,4-dihydroquinolin-6-yl]acetate is sourced from PubChem (CID 58688788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).