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

C29H23Cl2N3O4 — CID 53317477

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
SMILESCc1nc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIInChI=1S/C29H23Cl2N3O4/c1-15(2)27-21(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-19-10-7-17(8-11-19)18-9-12-24-20(13-18)16(3)32-28(33-24)29(35)36/h4-13,15H,14H2,1-3H3,(H,35,36)
InChIKeyRSLAFOLGPJPGON-UHFFFAOYSA-N
MW548.43 g/mol
LogP7.97
Rot. Bonds7

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

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid (PubChem CID 53317477) has the molecular formula C29H23Cl2N3O4 and a molecular weight of 548.43 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
PubChem CID53317477
Molecular FormulaC29H23Cl2N3O4
Molecular Weight548.43 g/mol
Exact Mass547.11
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
SMILESCc1nc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIInChI=1S/C29H23Cl2N3O4/c1-15(2)27-21(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-19-10-7-17(8-11-19)18-9-12-24-20(13-18)16(3)32-28(33-24)29(35)36/h4-13,15H,14H2,1-3H3,(H,35,36)
InChIKeyRSLAFOLGPJPGON-UHFFFAOYSA-N
XLogP7.97
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-4-methylquinazoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid (CID 53317477) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-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]-4-methylquinazoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid is Cc1nc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid?
The InChIKey is RSLAFOLGPJPGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O4/c1-15(2)27-21(26(34-38-27)25-22(30)5-4-6-23(25)31)14-37-19-10-7-17(8-11-19)18-9-12-24-20(13-18)16(3)32-28(33-24)29(35)36/h4-13,15H,14H2,1-3H3,(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]-4-methylquinazoline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid has a molecular weight of 548.43 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methylquinazoline-2-carboxylic acid is sourced from PubChem (CID 53317477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).