methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate

C24H28N2O6 — CID 101426966

IUPACmethyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate
SMILESCCCNC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(Cc2cccc(OC)c2OC)O1
InChIInChI=1S/C24H28N2O6/c1-5-14-25-23(27)22-19(24(28)31-4)20(16-10-7-6-8-11-16)26(32-22)15-17-12-9-13-18(29-2)21(17)30-3/h6-13,20H,5,14-15H2,1-4H3,(H,25,27)
InChIKeyOSFVBTXBRSETAF-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.15
Rot. Bonds9

About methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate

methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate (PubChem CID 101426966) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate
PubChem CID101426966
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate
SMILESCCCNC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(Cc2cccc(OC)c2OC)O1
InChIInChI=1S/C24H28N2O6/c1-5-14-25-23(27)22-19(24(28)31-4)20(16-10-7-6-8-11-16)26(32-22)15-17-12-9-13-18(29-2)21(17)30-3/h6-13,20H,5,14-15H2,1-4H3,(H,25,27)
InChIKeyOSFVBTXBRSETAF-UHFFFAOYSA-N
XLogP3.15
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2,3-dimethoxyphenyl)-2-[(2,3-dimethoxyphenyl)methyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 101426959
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N-propylacetamide
CID 43406329
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
2-[2-(ethylaminomethyl)-6-methoxyphenoxy]-N-propylpropanamide
CID 43471966
1-[(2-methoxyphenyl)methyl]-3-propylurea
CID 94828368
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
3-(2-amino-2-oxoethyl)-4-[(2,3-dimethoxyphenyl)methyl]-N-propylpiperazine-1-carboxamide
CID 69348802
2-hydroxy-6-methoxy-N-propylbenzamide
CID 84579124
N-ethyl-2-(2-methoxyphenyl)acetamide
CID 3376729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate (CID 101426966) is methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate is CCCNC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(Cc2cccc(OC)c2OC)O1.
What is the InChIKey of methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate?
The InChIKey is OSFVBTXBRSETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-14-25-23(27)22-19(24(28)31-4)20(16-10-7-6-8-11-16)26(32-22)15-17-12-9-13-18(29-2)21(17)30-3/h6-13,20H,5,14-15H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate?
methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-5-(propylcarbamoyl)-3H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 101426966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).