5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid

C28H21Cl3N2O4 — CID 50943001

IUPAC5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cn1
InChIInChI=1S/C28H21Cl3N2O4/c29-21-2-1-3-22(30)25(21)26-20(27(37-33-26)14-4-5-14)13-36-16-7-8-17(23(31)10-16)19-11-18(19)15-6-9-24(28(34)35)32-12-15/h1-3,6-10,12,14,18-19H,4-5,11,13H2,(H,34,35)
InChIKeyWIPJMZDAHAGGLW-UHFFFAOYSA-N
MW555.85 g/mol
LogP8.12
Rot. Bonds8

About 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid (PubChem CID 50943001) has the molecular formula C28H21Cl3N2O4 and a molecular weight of 555.85 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid
PubChem CID50943001
Molecular FormulaC28H21Cl3N2O4
Molecular Weight555.85 g/mol
Exact Mass554.06
IUPAC Name5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cn1
InChIInChI=1S/C28H21Cl3N2O4/c29-21-2-1-3-22(30)25(21)26-20(27(37-33-26)14-4-5-14)13-36-16-7-8-17(23(31)10-16)19-11-18(19)15-6-9-24(28(34)35)32-12-15/h1-3,6-10,12,14,18-19H,4-5,11,13H2,(H,34,35)
InChIKeyWIPJMZDAHAGGLW-UHFFFAOYSA-N
XLogP8.12
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid (CID 50943001) is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cn1.
What is the InChIKey of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid?
The InChIKey is WIPJMZDAHAGGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O4/c29-21-2-1-3-22(30)25(21)26-20(27(37-33-26)14-4-5-14)13-36-16-7-8-17(23(31)10-16)19-11-18(19)15-6-9-24(28(34)35)32-12-15/h1-3,6-10,12,14,18-19H,4-5,11,13H2,(H,34,35).
What are the key properties of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid?
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid has a molecular weight of 555.85 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 50943001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).