6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

C28H28F3N3O4 — CID 11409921

IUPAC6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCn2ccc3c(OCc4c(C)noc4C)cccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C28H28F3N3O4/c1-4-7-20-25(11-10-21-26(20)38-33-27(21)28(29,30)31)35-15-6-13-34-14-12-19-23(34)8-5-9-24(19)36-16-22-17(2)32-37-18(22)3/h5,8-12,14H,4,6-7,13,15-16H2,1-3H3
InChIKeyOXTPCZGVLWBOJS-UHFFFAOYSA-N
MW527.54 g/mol
LogP7.41
Rot. Bonds10

About 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 11409921) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID11409921
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCn2ccc3c(OCc4c(C)noc4C)cccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C28H28F3N3O4/c1-4-7-20-25(11-10-21-26(20)38-33-27(21)28(29,30)31)35-15-6-13-34-14-12-19-23(34)8-5-9-24(19)36-16-22-17(2)32-37-18(22)3/h5,8-12,14H,4,6-7,13,15-16H2,1-3H3
InChIKeyOXTPCZGVLWBOJS-UHFFFAOYSA-N
XLogP7.41
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (CID 11409921) is 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is CCCc1c(OCCCn2ccc3c(OCc4c(C)noc4C)cccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is OXTPCZGVLWBOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-4-7-20-25(11-10-21-26(20)38-33-27(21)28(29,30)31)35-15-6-13-34-14-12-19-23(34)8-5-9-24(19)36-16-22-17(2)32-37-18(22)3/h5,8-12,14H,4,6-7,13,15-16H2,1-3H3.
What are the key properties of 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 527.54 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 11409921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).