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

C29H22Cl2N2O4 — CID 53317531

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)nccc3c2)cc1
InChIInChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(26(33-37-28)25-23(30)4-3-5-24(25)31)15-36-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-32-27(21)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
InChIKeyBXPOPJDCYZQYJQ-UHFFFAOYSA-N
MW533.41 g/mol
LogP8.26
Rot. Bonds7

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

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid (PubChem CID 53317531) has the molecular formula C29H22Cl2N2O4 and a molecular weight of 533.41 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid
PubChem CID53317531
Molecular FormulaC29H22Cl2N2O4
Molecular Weight533.41 g/mol
Exact Mass532.10
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)nccc3c2)cc1
InChIInChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(26(33-37-28)25-23(30)4-3-5-24(25)31)15-36-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-32-27(21)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
InChIKeyBXPOPJDCYZQYJQ-UHFFFAOYSA-N
XLogP8.26
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.41
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]isoquinoline-1-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid (CID 53317531) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-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]isoquinoline-1-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)nccc3c2)cc1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid?
The InChIKey is BXPOPJDCYZQYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(26(33-37-28)25-23(30)4-3-5-24(25)31)15-36-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-32-27(21)29(34)35/h3-14,16H,15H2,1-2H3,(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]isoquinoline-1-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-1-carboxylic acid has a molecular weight of 533.41 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 53317531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).