6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

C33H28Cl2F3N3O4 — CID 138585010

IUPAC6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
InChIInChI=1S/C33H28Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-20(29(45-41-28)18-1-2-18)5-6-31-7-10-32(11-8-31,12-9-31)17-44-19-3-4-25-21(13-19)22(33(36,37)38)14-26(40-25)30(42)43/h3-6,13-16,18H,1-2,7-12,17H2,(H,42,43)
InChIKeyHNOMCMXRVKWLGX-UHFFFAOYSA-N
MW658.50 g/mol
LogP9.62
Rot. Bonds8

About 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138585010) has the molecular formula C33H28Cl2F3N3O4 and a molecular weight of 658.50 g/mol. Its IUPAC name is 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID138585010
Molecular FormulaC33H28Cl2F3N3O4
Molecular Weight658.50 g/mol
Exact Mass657.14
IUPAC Name6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
InChIInChI=1S/C33H28Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-20(29(45-41-28)18-1-2-18)5-6-31-7-10-32(11-8-31,12-9-31)17-44-19-3-4-25-21(13-19)22(33(36,37)38)14-26(40-25)30(42)43/h3-6,13-16,18H,1-2,7-12,17H2,(H,42,43)
InChIKeyHNOMCMXRVKWLGX-UHFFFAOYSA-N
XLogP9.62
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138585010) is 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.
What is the InChIKey of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is HNOMCMXRVKWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-20(29(45-41-28)18-1-2-18)5-6-31-7-10-32(11-8-31,12-9-31)17-44-19-3-4-25-21(13-19)22(33(36,37)38)14-26(40-25)30(42)43/h3-6,13-16,18H,1-2,7-12,17H2,(H,42,43).
What are the key properties of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 658.50 g/mol, XLogP of 9.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138585010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).