3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

C44H37BrCl2N2O4 — CID 158850258

IUPAC3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(Cl)c3)C2)c2ccccc12.Cc1cc(Cl)cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)c1
InChIInChI=1S/C23H20ClNO3.C21H17BrClNO/c1-14-10-15(12-16(24)11-14)23(2)13-21(25-28-23)19-8-9-20(22(26)27-3)18-7-5-4-6-17(18)19;1-13-9-14(11-15(23)10-13)21(2)12-20(24-25-21)18-7-8-19(22)17-6-4-3-5-16(17)18/h4-12H,13H2,1-3H3;3-11H,12H2,1-2H3
InChIKeyIZIYHXPFDYUTMV-UHFFFAOYSA-N
MW808.60 g/mol
LogP12.23
Rot. Bonds5

About 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 158850258) has the molecular formula C44H37BrCl2N2O4 and a molecular weight of 808.60 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Name3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID158850258
Molecular FormulaC44H37BrCl2N2O4
Molecular Weight808.60 g/mol
Exact Mass806.13
IUPAC Name3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(Cl)c3)C2)c2ccccc12.Cc1cc(Cl)cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)c1
InChIInChI=1S/C23H20ClNO3.C21H17BrClNO/c1-14-10-15(12-16(24)11-14)23(2)13-21(25-28-23)19-8-9-20(22(26)27-3)18-7-5-4-6-17(18)19;1-13-9-14(11-15(23)10-13)21(2)12-20(24-25-21)18-7-8-19(22)17-6-4-3-5-16(17)18/h4-12H,13H2,1-3H3;3-11H,12H2,1-2H3
InChIKeyIZIYHXPFDYUTMV-UHFFFAOYSA-N
XLogP12.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.60
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate 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 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 158850258) is 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(Cl)c3)C2)c2ccccc12.Cc1cc(Cl)cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)c1.
What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is IZIYHXPFDYUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3.C21H17BrClNO/c1-14-10-15(12-16(24)11-14)23(2)13-21(25-28-23)19-8-9-20(22(26)27-3)18-7-5-4-6-17(18)19;1-13-9-14(11-15(23)10-13)21(2)12-20(24-25-21)18-7-8-19(22)17-6-4-3-5-16(17)18/h4-12H,13H2,1-3H3;3-11H,12H2,1-2H3.
What are the key properties of 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 808.60 g/mol, XLogP of 12.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 158850258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).