(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

C20H18BrN3O6 — CID 55539997

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc(C)no2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O6/c1-12-22-19(30-24-12)11-29-20(26)13-3-8-16(17(9-13)27-2)28-10-18(25)23-15-6-4-14(21)5-7-15/h3-9H,10-11H2,1-2H3,(H,23,25)
InChIKeySHJINDVTYFMUMA-UHFFFAOYSA-N
MW476.28 g/mol
LogP3.52
Rot. Bonds8

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 55539997) has the molecular formula C20H18BrN3O6 and a molecular weight of 476.28 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID55539997
Molecular FormulaC20H18BrN3O6
Molecular Weight476.28 g/mol
Exact Mass475.04
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc(C)no2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O6/c1-12-22-19(30-24-12)11-29-20(26)13-3-8-16(17(9-13)27-2)28-10-18(25)23-15-6-4-14(21)5-7-15/h3-9H,10-11H2,1-2H3,(H,23,25)
InChIKeySHJINDVTYFMUMA-UHFFFAOYSA-N
XLogP3.52
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308624
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2369072
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
2-(4-bromophenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 2303718
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18229658
2-[2-methoxy-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 46267171
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516095

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 55539997) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCc2nc(C)no2)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is SHJINDVTYFMUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O6/c1-12-22-19(30-24-12)11-29-20(26)13-3-8-16(17(9-13)27-2)28-10-18(25)23-15-6-4-14(21)5-7-15/h3-9H,10-11H2,1-2H3,(H,23,25).
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 476.28 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 55539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).