methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate

C29H24Cl2N2O5 — CID 58138535

IUPACmethyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2Cc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3C2=O)c1
InChIInChI=1S/C29H24Cl2N2O5/c1-16(2)27-22(26(32-38-27)25-23(30)8-5-9-24(25)31)15-37-20-10-11-21-18(13-20)14-33(28(21)34)19-7-4-6-17(12-19)29(35)36-3/h4-13,16H,14-15H2,1-3H3
InChIKeyRUZKZIISNWKXHY-UHFFFAOYSA-N
MW551.43 g/mol
LogP7.30
Rot. Bonds7

About methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate

methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate (PubChem CID 58138535) has the molecular formula C29H24Cl2N2O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate
PubChem CID58138535
Molecular FormulaC29H24Cl2N2O5
Molecular Weight551.43 g/mol
Exact Mass550.11
IUPAC Namemethyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2Cc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3C2=O)c1
InChIInChI=1S/C29H24Cl2N2O5/c1-16(2)27-22(26(32-38-27)25-23(30)8-5-9-24(25)31)15-37-20-10-11-21-18(13-20)14-33(28(21)34)19-7-4-6-17(12-19)29(35)36-3/h4-13,16H,14-15H2,1-3H3
InChIKeyRUZKZIISNWKXHY-UHFFFAOYSA-N
XLogP7.30
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate?
The IUPAC name of methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate (CID 58138535) is methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate?
The canonical SMILES for methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate is COC(=O)c1cccc(N2Cc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3C2=O)c1.
What is the InChIKey of methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate?
The InChIKey is RUZKZIISNWKXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O5/c1-16(2)27-22(26(32-38-27)25-23(30)8-5-9-24(25)31)15-37-20-10-11-21-18(13-20)14-33(28(21)34)19-7-4-6-17(12-19)29(35)36-3/h4-13,16H,14-15H2,1-3H3.
What are the key properties of methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate?
methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate has a molecular weight of 551.43 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate is sourced from PubChem (CID 58138535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).