6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid

C30H24Cl2N2O4 — CID 67243816

IUPAC6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
SMILESCC[C@@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C30H24Cl2N2O4/c1-3-17(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)16-37-21-11-7-18(8-12-21)19-9-13-25-20(15-19)10-14-26(33-25)30(35)36/h4-15,17H,3,16H2,1-2H3,(H,35,36)/t17-/m1/s1
InChIKeyWBKVKKSAAJICJG-QGZVFWFLSA-N
MW547.44 g/mol
LogP8.65
Rot. Bonds8

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

6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid (PubChem CID 67243816) has the molecular formula C30H24Cl2N2O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
PubChem CID67243816
Molecular FormulaC30H24Cl2N2O4
Molecular Weight547.44 g/mol
Exact Mass546.11
IUPAC Name6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
SMILESCC[C@@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C30H24Cl2N2O4/c1-3-17(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)16-37-21-11-7-18(8-12-21)19-9-13-25-20(15-19)10-14-26(33-25)30(35)36/h4-15,17H,3,16H2,1-2H3,(H,35,36)/t17-/m1/s1
InChIKeyWBKVKKSAAJICJG-QGZVFWFLSA-N
XLogP8.65
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid (CID 67243816) is 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid is CC[C@@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1.
What is the InChIKey of 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
The InChIKey is WBKVKKSAAJICJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-3-17(2)29-22(28(34-38-29)27-23(31)5-4-6-24(27)32)16-37-21-11-7-18(8-12-21)19-9-13-25-20(15-19)10-14-26(33-25)30(35)36/h4-15,17H,3,16H2,1-2H3,(H,35,36)/t17-/m1/s1.
What are the key properties of 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid has a molecular weight of 547.44 g/mol, XLogP of 8.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 67243816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).