7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid

C29H22Cl2N2O4 — CID 53318819

IUPAC7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1
InChIInChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-13-25(29(34)35)32-14-20(19)12-18/h3-14,16H,15H2,1-2H3,(H,34,35)
InChIKeyROJOQLBAMYTRQQ-UHFFFAOYSA-N
MW533.41 g/mol
LogP8.26
Rot. Bonds7

About 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid

7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid (PubChem CID 53318819) has the molecular formula C29H22Cl2N2O4 and a molecular weight of 533.41 g/mol. Its IUPAC name is 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid
PubChem CID53318819
Molecular FormulaC29H22Cl2N2O4
Molecular Weight533.41 g/mol
Exact Mass532.10
IUPAC Name7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1
InChIInChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-13-25(29(34)35)32-14-20(19)12-18/h3-14,16H,15H2,1-2H3,(H,34,35)
InChIKeyROJOQLBAMYTRQQ-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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid (CID 53318819) is 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1.
What is the InChIKey of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?
The InChIKey is ROJOQLBAMYTRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-13-25(29(34)35)32-14-20(19)12-18/h3-14,16H,15H2,1-2H3,(H,34,35).
What are the key properties of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?
7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-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 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 53318819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).