4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid

C22H17Cl2NO3 — CID 58338636

IUPAC4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)c2ccccc2c1C(=O)O
InChIInChI=1S/C22H17Cl2NO3/c1-12-7-18(16-5-3-4-6-17(16)20(12)21(26)27)19-11-22(2,28-25-19)13-8-14(23)10-15(24)9-13/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyRRMHEAAJCNJQJN-UHFFFAOYSA-N
MW414.29 g/mol
LogP6.19
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid

4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid (PubChem CID 58338636) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
PubChem CID58338636
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)c2ccccc2c1C(=O)O
InChIInChI=1S/C22H17Cl2NO3/c1-12-7-18(16-5-3-4-6-17(16)20(12)21(26)27)19-11-22(2,28-25-19)13-8-14(23)10-15(24)9-13/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyRRMHEAAJCNJQJN-UHFFFAOYSA-N
XLogP6.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid (CID 58338636) is 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid is Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)c2ccccc2c1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
The InChIKey is RRMHEAAJCNJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c1-12-7-18(16-5-3-4-6-17(16)20(12)21(26)27)19-11-22(2,28-25-19)13-8-14(23)10-15(24)9-13/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid has a molecular weight of 414.29 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 58338636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).