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

C30H24Cl2N2O4 — CID 53321389

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-2-carboxylic acid
SMILESCc1cc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2nc1C(=O)O
InChIInChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)26-23(31)5-4-6-24(26)32)15-37-21-10-7-18(8-11-21)19-9-12-25-20(14-19)13-17(3)27(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyPEVIBGYEZJQLKU-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]phenyl]-3-methylquinoline-2-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-2-carboxylic acid (PubChem CID 53321389) 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]phenyl]-3-methylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-2-carboxylic acid
PubChem CID53321389
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]phenyl]-3-methylquinoline-2-carboxylic acid
SMILESCc1cc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2nc1C(=O)O
InChIInChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)26-23(31)5-4-6-24(26)32)15-37-21-10-7-18(8-11-21)19-9-12-25-20(14-19)13-17(3)27(33-25)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyPEVIBGYEZJQLKU-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]phenyl]-3-methylquinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-2-carboxylic acid (CID 53321389) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-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]-3-methylquinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-2-carboxylic acid is Cc1cc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2nc1C(=O)O.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-2-carboxylic acid?
The InChIKey is PEVIBGYEZJQLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-16(2)29-22(28(34-38-29)26-23(31)5-4-6-24(26)32)15-37-21-10-7-18(8-11-21)19-9-12-25-20(14-19)13-17(3)27(33-25)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]phenyl]-3-methylquinoline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylquinoline-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]phenyl]-3-methylquinoline-2-carboxylic acid is sourced from PubChem (CID 53321389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).