3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid

C29H26Cl2F2N2O6 — CID 138584472

IUPAC3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)cc(OC(F)F)c1
InChIInChI=1S/C29H26Cl2F2N2O6/c30-21-12-34-13-22(31)23(21)24-20(25(41-35-24)16-1-2-16)3-4-28-5-7-29(8-6-28,39-14-28)15-38-18-9-17(26(36)37)10-19(11-18)40-27(32)33/h3-4,9-13,16,27H,1-2,5-8,14-15H2,(H,36,37)/b4-3+
InChIKeyNBHZLZHPSJMQHW-ONEGZZNKSA-N
MW607.44 g/mol
LogP7.64
Rot. Bonds10

About 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid

3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid (PubChem CID 138584472) has the molecular formula C29H26Cl2F2N2O6 and a molecular weight of 607.44 g/mol. Its IUPAC name is 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid
PubChem CID138584472
Molecular FormulaC29H26Cl2F2N2O6
Molecular Weight607.44 g/mol
Exact Mass606.11
IUPAC Name3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)cc(OC(F)F)c1
InChIInChI=1S/C29H26Cl2F2N2O6/c30-21-12-34-13-22(31)23(21)24-20(25(41-35-24)16-1-2-16)3-4-28-5-7-29(8-6-28,39-14-28)15-38-18-9-17(26(36)37)10-19(11-18)40-27(32)33/h3-4,9-13,16,27H,1-2,5-8,14-15H2,(H,36,37)/b4-3+
InChIKeyNBHZLZHPSJMQHW-ONEGZZNKSA-N
XLogP7.64
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.44
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid (CID 138584472) is 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid is O=C(O)c1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)cc(OC(F)F)c1.
What is the InChIKey of 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid?
The InChIKey is NBHZLZHPSJMQHW-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H26Cl2F2N2O6/c30-21-12-34-13-22(31)23(21)24-20(25(41-35-24)16-1-2-16)3-4-28-5-7-29(8-6-28,39-14-28)15-38-18-9-17(26(36)37)10-19(11-18)40-27(32)33/h3-4,9-13,16,27H,1-2,5-8,14-15H2,(H,36,37)/b4-3+.
What are the key properties of 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid?
3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid has a molecular weight of 607.44 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 138584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).