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

C30H24Cl2N2O4 — CID 53325355

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid
SMILESCc1cc(-c2ccc3nc(C(=O)O)ccc3c2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIInChI=1S/C30H24Cl2N2O4/c1-16(2)29-21(28(34-38-29)27-22(31)5-4-6-23(27)32)15-37-26-12-9-18(13-17(26)3)19-7-10-24-20(14-19)8-11-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyCOUCYNBGRBQJNM-UHFFFAOYSA-N
MW547.44 g/mol
LogP8.57
Rot. Bonds7

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

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid (PubChem CID 53325355) has the molecular formula C30H24Cl2N2O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid
PubChem CID53325355
Molecular FormulaC30H24Cl2N2O4
Molecular Weight547.44 g/mol
Exact Mass546.11
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid
SMILESCc1cc(-c2ccc3nc(C(=O)O)ccc3c2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIInChI=1S/C30H24Cl2N2O4/c1-16(2)29-21(28(34-38-29)27-22(31)5-4-6-23(27)32)15-37-26-12-9-18(13-17(26)3)19-7-10-24-20(14-19)8-11-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyCOUCYNBGRBQJNM-UHFFFAOYSA-N
XLogP8.57
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-methylphenyl]quinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid (CID 53325355) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-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]-3-methylphenyl]quinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid is Cc1cc(-c2ccc3nc(C(=O)O)ccc3c2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid?
The InChIKey is COUCYNBGRBQJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-16(2)29-21(28(34-38-29)27-22(31)5-4-6-23(27)32)15-37-26-12-9-18(13-17(26)3)19-7-10-24-20(14-19)8-11-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-methylphenyl]quinoline-2-carboxylic acid has a molecular weight of 547.44 g/mol, XLogP of 8.57, 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]-3-methylphenyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 53325355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).