methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate

C28H27F3N2O6 — CID 67241858

IUPACmethyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate
SMILESCCCc1c(C(=O)CCCOc2ccc3c(CC(=O)OC)cn(C(C)=O)c3c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C28H27F3N2O6/c1-4-6-21-20(10-11-22-26(21)39-32-27(22)28(29,30)31)24(35)7-5-12-38-18-8-9-19-17(13-25(36)37-3)15-33(16(2)34)23(19)14-18/h8-11,14-15H,4-7,12-13H2,1-3H3
InChIKeyTWPRXYVPWURWNO-UHFFFAOYSA-N
MW544.53 g/mol
LogP6.17
Rot. Bonds10

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

methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate (PubChem CID 67241858) has the molecular formula C28H27F3N2O6 and a molecular weight of 544.53 g/mol. Its IUPAC name is methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate
PubChem CID67241858
Molecular FormulaC28H27F3N2O6
Molecular Weight544.53 g/mol
Exact Mass544.18
IUPAC Namemethyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate
SMILESCCCc1c(C(=O)CCCOc2ccc3c(CC(=O)OC)cn(C(C)=O)c3c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C28H27F3N2O6/c1-4-6-21-20(10-11-22-26(21)39-32-27(22)28(29,30)31)24(35)7-5-12-38-18-8-9-19-17(13-25(36)37-3)15-33(16(2)34)23(19)14-18/h8-11,14-15H,4-7,12-13H2,1-3H3
InChIKeyTWPRXYVPWURWNO-UHFFFAOYSA-N
XLogP6.17
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate (CID 67241858) is methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate is CCCc1c(C(=O)CCCOc2ccc3c(CC(=O)OC)cn(C(C)=O)c3c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate?
The InChIKey is TWPRXYVPWURWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O6/c1-4-6-21-20(10-11-22-26(21)39-32-27(22)28(29,30)31)24(35)7-5-12-38-18-8-9-19-17(13-25(36)37-3)15-33(16(2)34)23(19)14-18/h8-11,14-15H,4-7,12-13H2,1-3H3.
What are the key properties of methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate?
methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate has a molecular weight of 544.53 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-acetyl-6-[4-oxo-4-[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]butoxy]indol-3-yl]acetate is sourced from PubChem (CID 67241858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).