2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide

C22H19BrN2O4 — CID 142726441

IUPAC2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c(Br)c(-c3ccc(OC)cc3)c2C(N)=O)cc1
InChIInChI=1S/C22H19BrN2O4/c1-28-14-7-3-12(4-8-14)16-11-17(21(24)26)20(23)18(19(16)22(25)27)13-5-9-15(29-2)10-6-13/h3-11H,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyYHWHCNKJVLQQHB-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.00
Rot. Bonds6

About 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide

2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide (PubChem CID 142726441) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
PubChem CID142726441
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c(Br)c(-c3ccc(OC)cc3)c2C(N)=O)cc1
InChIInChI=1S/C22H19BrN2O4/c1-28-14-7-3-12(4-8-14)16-11-17(21(24)26)20(23)18(19(16)22(25)27)13-5-9-15(29-2)10-6-13/h3-11H,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyYHWHCNKJVLQQHB-UHFFFAOYSA-N
XLogP4.00
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide (CID 142726441) is 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide is COc1ccc(-c2cc(C(N)=O)c(Br)c(-c3ccc(OC)cc3)c2C(N)=O)cc1.
What is the InChIKey of 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide?
The InChIKey is YHWHCNKJVLQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-28-14-7-3-12(4-8-14)16-11-17(21(24)26)20(23)18(19(16)22(25)27)13-5-9-15(29-2)10-6-13/h3-11H,1-2H3,(H2,24,26)(H2,25,27).
What are the key properties of 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide?
2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide has a molecular weight of 455.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 142726441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).