4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide

C28H23BrN2O6 — CID 17163355

IUPAC4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide
SMILESCOc1cc(-c2nc3cc(NC(=O)c4cc5ccccc5c(Br)c4OC)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C28H23BrN2O6/c1-33-22-12-16(13-23(34-2)26(22)36-4)28-31-20-14-17(9-10-21(20)37-28)30-27(32)19-11-15-7-5-6-8-18(15)24(29)25(19)35-3/h5-14H,1-4H3,(H,30,32)
InChIKeyXHEFCSGSSIXDAK-UHFFFAOYSA-N
MW563.40 g/mol
LogP6.70
Rot. Bonds7

About 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide (PubChem CID 17163355) has the molecular formula C28H23BrN2O6 and a molecular weight of 563.40 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide
PubChem CID17163355
Molecular FormulaC28H23BrN2O6
Molecular Weight563.40 g/mol
Exact Mass562.07
IUPAC Name4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide
SMILESCOc1cc(-c2nc3cc(NC(=O)c4cc5ccccc5c(Br)c4OC)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C28H23BrN2O6/c1-33-22-12-16(13-23(34-2)26(22)36-4)28-31-20-14-17(9-10-21(20)37-28)30-27(32)19-11-15-7-5-6-8-18(15)24(29)25(19)35-3/h5-14H,1-4H3,(H,30,32)
InChIKeyXHEFCSGSSIXDAK-UHFFFAOYSA-N
XLogP6.70
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.40
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-3-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116899
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 17163354
4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17116883
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 17163340
4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116920
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 17163361
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide?
The IUPAC name of 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide (CID 17163355) is 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide is COc1cc(-c2nc3cc(NC(=O)c4cc5ccccc5c(Br)c4OC)ccc3o2)cc(OC)c1OC.
What is the InChIKey of 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide?
The InChIKey is XHEFCSGSSIXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O6/c1-33-22-12-16(13-23(34-2)26(22)36-4)28-31-20-14-17(9-10-21(20)37-28)30-27(32)19-11-15-7-5-6-8-18(15)24(29)25(19)35-3/h5-14H,1-4H3,(H,30,32).
What are the key properties of 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide?
4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide has a molecular weight of 563.40 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 17163355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).