2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid

C27H22F6N2O6 — CID 89227769

IUPAC2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid
SMILESC=C(Oc1cccc2c1c(C(=O)C(F)(F)F)cn2CCCOc1ccc2c(C(F)(F)F)noc2c1CCC)C(=O)O
InChIInChI=1S/C27H22F6N2O6/c1-3-6-15-19(10-9-16-22(15)41-34-23(16)26(28,29)30)39-12-5-11-35-13-17(24(36)27(31,32)33)21-18(35)7-4-8-20(21)40-14(2)25(37)38/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,37,38)
InChIKeyVMNNDXJIYFGCCD-UHFFFAOYSA-N
MW584.47 g/mol
LogP6.95
Rot. Bonds11

About 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid (PubChem CID 89227769) has the molecular formula C27H22F6N2O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid
PubChem CID89227769
Molecular FormulaC27H22F6N2O6
Molecular Weight584.47 g/mol
Exact Mass584.14
IUPAC Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid
SMILESC=C(Oc1cccc2c1c(C(=O)C(F)(F)F)cn2CCCOc1ccc2c(C(F)(F)F)noc2c1CCC)C(=O)O
InChIInChI=1S/C27H22F6N2O6/c1-3-6-15-19(10-9-16-22(15)41-34-23(16)26(28,29)30)39-12-5-11-35-13-17(24(36)27(31,32)33)21-18(35)7-4-8-20(21)40-14(2)25(37)38/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,37,38)
InChIKeyVMNNDXJIYFGCCD-UHFFFAOYSA-N
XLogP6.95
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid?
The IUPAC name of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid (CID 89227769) is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid.
What is the SMILES notation for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid?
The canonical SMILES for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid is C=C(Oc1cccc2c1c(C(=O)C(F)(F)F)cn2CCCOc1ccc2c(C(F)(F)F)noc2c1CCC)C(=O)O.
What is the InChIKey of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid?
The InChIKey is VMNNDXJIYFGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N2O6/c1-3-6-15-19(10-9-16-22(15)41-34-23(16)26(28,29)30)39-12-5-11-35-13-17(24(36)27(31,32)33)21-18(35)7-4-8-20(21)40-14(2)25(37)38/h4,7-10,13H,2-3,5-6,11-12H2,1H3,(H,37,38).
What are the key properties of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid?
2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid has a molecular weight of 584.47 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(2,2,2-trifluoroacetyl)indol-4-yl]oxyprop-2-enoic acid is sourced from PubChem (CID 89227769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).