2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide

C36H28Br2N4O6 — CID 90177461

IUPAC2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide
SMILESCOc1cc(NC(=O)C(c2ccc(Br)cc2)C(C(=O)Nc2ccc(-c3cnco3)c(OC)c2)c2cccc(Br)c2)ccc1-c1cnco1
InChIInChI=1S/C36H28Br2N4O6/c1-45-29-15-25(10-12-27(29)31-17-39-19-47-31)41-35(43)33(21-6-8-23(37)9-7-21)34(22-4-3-5-24(38)14-22)36(44)42-26-11-13-28(30(16-26)46-2)32-18-40-20-48-32/h3-20,33-34H,1-2H3,(H,41,43)(H,42,44)
InChIKeyBTQAEPCBGMMJRB-UHFFFAOYSA-N
MW772.45 g/mol
LogP8.68
Rot. Bonds11

About 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide

2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide (PubChem CID 90177461) has the molecular formula C36H28Br2N4O6 and a molecular weight of 772.45 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide
PubChem CID90177461
Molecular FormulaC36H28Br2N4O6
Molecular Weight772.45 g/mol
Exact Mass770.04
IUPAC Name2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide
SMILESCOc1cc(NC(=O)C(c2ccc(Br)cc2)C(C(=O)Nc2ccc(-c3cnco3)c(OC)c2)c2cccc(Br)c2)ccc1-c1cnco1
InChIInChI=1S/C36H28Br2N4O6/c1-45-29-15-25(10-12-27(29)31-17-39-19-47-31)41-35(43)33(21-6-8-23(37)9-7-21)34(22-4-3-5-24(38)14-22)36(44)42-26-11-13-28(30(16-26)46-2)32-18-40-20-48-32/h3-20,33-34H,1-2H3,(H,41,43)(H,42,44)
InChIKeyBTQAEPCBGMMJRB-UHFFFAOYSA-N
XLogP8.68
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.45
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide?
The IUPAC name of 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide (CID 90177461) is 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide.
What is the SMILES notation for 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide?
The canonical SMILES for 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide is COc1cc(NC(=O)C(c2ccc(Br)cc2)C(C(=O)Nc2ccc(-c3cnco3)c(OC)c2)c2cccc(Br)c2)ccc1-c1cnco1.
What is the InChIKey of 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide?
The InChIKey is BTQAEPCBGMMJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Br2N4O6/c1-45-29-15-25(10-12-27(29)31-17-39-19-47-31)41-35(43)33(21-6-8-23(37)9-7-21)34(22-4-3-5-24(38)14-22)36(44)42-26-11-13-28(30(16-26)46-2)32-18-40-20-48-32/h3-20,33-34H,1-2H3,(H,41,43)(H,42,44).
What are the key properties of 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide?
2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide has a molecular weight of 772.45 g/mol, XLogP of 8.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide is sourced from PubChem (CID 90177461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).