6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid

C28H21Cl2N3O4 — CID 53320077

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cnc3c2)cc1
InChIInChI=1S/C28H21Cl2N3O4/c1-15(2)27-19(26(33-37-27)25-20(29)4-3-5-21(25)30)14-36-18-9-6-16(7-10-18)17-8-11-22-23(12-17)31-13-24(32-22)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyMLFQDCLXOFYBNR-UHFFFAOYSA-N
MW534.40 g/mol
LogP7.66
Rot. Bonds7

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

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid (PubChem CID 53320077) has the molecular formula C28H21Cl2N3O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid
PubChem CID53320077
Molecular FormulaC28H21Cl2N3O4
Molecular Weight534.40 g/mol
Exact Mass533.09
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cnc3c2)cc1
InChIInChI=1S/C28H21Cl2N3O4/c1-15(2)27-19(26(33-37-27)25-20(29)4-3-5-21(25)30)14-36-18-9-6-16(7-10-18)17-8-11-22-23(12-17)31-13-24(32-22)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyMLFQDCLXOFYBNR-UHFFFAOYSA-N
XLogP7.66
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid (CID 53320077) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cnc3c2)cc1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid?
The InChIKey is MLFQDCLXOFYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O4/c1-15(2)27-19(26(33-37-27)25-20(29)4-3-5-21(25)30)14-36-18-9-6-16(7-10-18)17-8-11-22-23(12-17)31-13-24(32-22)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid has a molecular weight of 534.40 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 53320077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).