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

C33H29Cl2F2N3O5 — CID 138602575

IUPAC6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OC(F)F)c2cc(OCC34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
InChIInChI=1S/C33H29Cl2F2N3O5/c34-22-15-38-16-23(35)27(22)28-20(29(45-40-28)18-1-2-18)5-6-32-7-10-33(11-8-32,12-9-32)17-43-19-3-4-24-21(13-19)26(44-31(36)37)14-25(39-24)30(41)42/h3-6,13-16,18,31H,1-2,7-12,17H2,(H,41,42)/b6-5+
InChIKeyWPNTWEJXPJOBCX-AATRIKPKSA-N
MW656.51 g/mol
LogP9.20
Rot. Bonds10

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

6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 138602575) has the molecular formula C33H29Cl2F2N3O5 and a molecular weight of 656.51 g/mol. Its IUPAC name is 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid
PubChem CID138602575
Molecular FormulaC33H29Cl2F2N3O5
Molecular Weight656.51 g/mol
Exact Mass655.15
IUPAC Name6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OC(F)F)c2cc(OCC34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
InChIInChI=1S/C33H29Cl2F2N3O5/c34-22-15-38-16-23(35)27(22)28-20(29(45-40-28)18-1-2-18)5-6-32-7-10-33(11-8-32,12-9-32)17-43-19-3-4-24-21(13-19)26(44-31(36)37)14-25(39-24)30(41)42/h3-6,13-16,18,31H,1-2,7-12,17H2,(H,41,42)/b6-5+
InChIKeyWPNTWEJXPJOBCX-AATRIKPKSA-N
XLogP9.20
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.51
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 138602575) is 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(OCC34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.
What is the InChIKey of 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid?
The InChIKey is WPNTWEJXPJOBCX-AATRIKPKSA-N. The full InChI is InChI=1S/C33H29Cl2F2N3O5/c34-22-15-38-16-23(35)27(22)28-20(29(45-40-28)18-1-2-18)5-6-32-7-10-33(11-8-32,12-9-32)17-43-19-3-4-24-21(13-19)26(44-31(36)37)14-25(39-24)30(41)42/h3-6,13-16,18,31H,1-2,7-12,17H2,(H,41,42)/b6-5+.
What are the key properties of 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid?
6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 656.51 g/mol, XLogP of 9.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 138602575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).