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

C29H23Cl2N3O4 — CID 69008146

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)nc(C)c3c2)cc1
InChIInChI=1S/C29H23Cl2N3O4/c1-3-5-25-21(27(34-38-25)26-22(30)6-4-7-23(26)31)15-37-19-11-8-17(9-12-19)18-10-13-24-20(14-18)16(2)32-28(33-24)29(35)36/h4,6-14H,3,5,15H2,1-2H3,(H,35,36)
InChIKeyOFBXMXGFTKLMAE-UHFFFAOYSA-N
MW548.43 g/mol
LogP7.80
Rot. Bonds8

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

6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid (PubChem CID 69008146) 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-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
PubChem CID69008146
Molecular FormulaC29H23Cl2N3O4
Molecular Weight548.43 g/mol
Exact Mass547.11
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)nc(C)c3c2)cc1
InChIInChI=1S/C29H23Cl2N3O4/c1-3-5-25-21(27(34-38-25)26-22(30)6-4-7-23(26)31)15-37-19-11-8-17(9-12-19)18-10-13-24-20(14-18)16(2)32-28(33-24)29(35)36/h4,6-14H,3,5,15H2,1-2H3,(H,35,36)
InChIKeyOFBXMXGFTKLMAE-UHFFFAOYSA-N
XLogP7.80
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 69254656
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-3-carboxylic acid
CID 69006052
methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate
CID 69010456
4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68726090
3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68724939
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate
CID 68722093
6-[4-[[5-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
CID 67243816
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
6-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1H-indole-3-carboxylic acid
CID 143525142
4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 70664011
6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 59709036

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid (CID 69008146) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-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-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid is CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)nc(C)c3c2)cc1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid?
The InChIKey is OFBXMXGFTKLMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O4/c1-3-5-25-21(27(34-38-25)26-22(30)6-4-7-23(26)31)15-37-19-11-8-17(9-12-19)18-10-13-24-20(14-18)16(2)32-28(33-24)29(35)36/h4,6-14H,3,5,15H2,1-2H3,(H,35,36).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid has a molecular weight of 548.43 g/mol, XLogP of 7.80, 8 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-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid is sourced from PubChem (CID 69008146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).