3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide

C27H26BrClN2O5 — CID 43887864

IUPAC3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C27H26BrClN2O5/c1-17(36-25-7-3-2-6-23(25)29)26(32)30-19-9-11-20(12-10-19)31-27(33)18-8-13-24(22(28)15-18)35-16-21-5-4-14-34-21/h2-3,6-13,15,17,21H,4-5,14,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyFADPBYHDWLBNGX-UHFFFAOYSA-N
MW573.87 g/mol
LogP6.32
Rot. Bonds9

About 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide

3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 43887864) has the molecular formula C27H26BrClN2O5 and a molecular weight of 573.87 g/mol. Its IUPAC name is 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID43887864
Molecular FormulaC27H26BrClN2O5
Molecular Weight573.87 g/mol
Exact Mass572.07
IUPAC Name3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C27H26BrClN2O5/c1-17(36-25-7-3-2-6-23(25)29)26(32)30-19-9-11-20(12-10-19)31-27(33)18-8-13-24(22(28)15-18)35-16-21-5-4-14-34-21/h2-3,6-13,15,17,21H,4-5,14,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyFADPBYHDWLBNGX-UHFFFAOYSA-N
XLogP6.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.87
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295727
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-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
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-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131666
3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 43888132
3-bromo-N-(4-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide (CID 43887864) is 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide is CC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is FADPBYHDWLBNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O5/c1-17(36-25-7-3-2-6-23(25)29)26(32)30-19-9-11-20(12-10-19)31-27(33)18-8-13-24(22(28)15-18)35-16-21-5-4-14-34-21/h2-3,6-13,15,17,21H,4-5,14,16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 573.87 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 43887864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).