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

C29H22Cl3NO4 — CID 50942927

IUPAC3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIInChI=1S/C29H22Cl3NO4/c30-23-5-2-6-24(31)26(23)27-22(28(37-33-27)15-7-8-15)14-36-18-9-10-19(25(32)12-18)21-13-20(21)16-3-1-4-17(11-16)29(34)35/h1-6,9-12,15,20-21H,7-8,13-14H2,(H,34,35)
InChIKeyHWOXGSYLOCRIMO-UHFFFAOYSA-N
MW554.86 g/mol
LogP8.73
Rot. Bonds8

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

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 50942927) has the molecular formula C29H22Cl3NO4 and a molecular weight of 554.86 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
PubChem CID50942927
Molecular FormulaC29H22Cl3NO4
Molecular Weight554.86 g/mol
Exact Mass553.06
IUPAC Name3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIInChI=1S/C29H22Cl3NO4/c30-23-5-2-6-24(31)26(23)27-22(28(37-33-27)15-7-8-15)14-36-18-9-10-19(25(32)12-18)21-13-20(21)16-3-1-4-17(11-16)29(34)35/h1-6,9-12,15,20-21H,7-8,13-14H2,(H,34,35)
InChIKeyHWOXGSYLOCRIMO-UHFFFAOYSA-N
XLogP8.73
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 50942927) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.
What is the InChIKey of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
The InChIKey is HWOXGSYLOCRIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3NO4/c30-23-5-2-6-24(31)26(23)27-22(28(37-33-27)15-7-8-15)14-36-18-9-10-19(25(32)12-18)21-13-20(21)16-3-1-4-17(11-16)29(34)35/h1-6,9-12,15,20-21H,7-8,13-14H2,(H,34,35).
What are the key properties of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 554.86 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 50942927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).