3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide

C36H34Br2N2O7 — CID 17131851

IUPAC3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc(OCC4CCCO4)c(Br)c3)cc2)cc1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C36H34Br2N2O7/c37-31-19-23(5-15-33(31)45-21-29-3-1-17-43-29)35(41)39-25-7-11-27(12-8-25)47-28-13-9-26(10-14-28)40-36(42)24-6-16-34(32(38)20-24)46-22-30-4-2-18-44-30/h5-16,19-20,29-30H,1-4,17-18,21-22H2,(H,39,41)(H,40,42)
InChIKeyXRFKXJAZVBDHMV-UHFFFAOYSA-N
MW766.48 g/mol
LogP8.62
Rot. Bonds12

About 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide

3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 17131851) has the molecular formula C36H34Br2N2O7 and a molecular weight of 766.48 g/mol. Its IUPAC name is 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID17131851
Molecular FormulaC36H34Br2N2O7
Molecular Weight766.48 g/mol
Exact Mass764.07
IUPAC Name3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc(OCC4CCCO4)c(Br)c3)cc2)cc1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C36H34Br2N2O7/c37-31-19-23(5-15-33(31)45-21-29-3-1-17-43-29)35(41)39-25-7-11-27(12-8-25)47-28-13-9-26(10-14-28)40-36(42)24-6-16-34(32(38)20-24)46-22-30-4-2-18-44-30/h5-16,19-20,29-30H,1-4,17-18,21-22H2,(H,39,41)(H,40,42)
InChIKeyXRFKXJAZVBDHMV-UHFFFAOYSA-N
XLogP8.62
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.48
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-bromo-N-(4-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798
3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131804
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131718
3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131666
3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131848

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide (CID 17131851) is 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide is O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc(OCC4CCCO4)c(Br)c3)cc2)cc1)c1ccc(OCC2CCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is XRFKXJAZVBDHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Br2N2O7/c37-31-19-23(5-15-33(31)45-21-29-3-1-17-43-29)35(41)39-25-7-11-27(12-8-25)47-28-13-9-26(10-14-28)40-36(42)24-6-16-34(32(38)20-24)46-22-30-4-2-18-44-30/h5-16,19-20,29-30H,1-4,17-18,21-22H2,(H,39,41)(H,40,42).
What are the key properties of 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 766.48 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 17131851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).