5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid

C21H24BrNO5 — CID 161349189

IUPAC5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CCc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OC
InChIInChI=1S/C21H24BrNO5/c1-26-19-13-15(12-17(22)20(19)27-2)4-3-14-5-6-18(16(11-14)21(24)25)23-7-9-28-10-8-23/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,25)
InChIKeyPVANSTIWIFCLFE-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.79
Rot. Bonds7

About 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid

5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid (PubChem CID 161349189) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid
PubChem CID161349189
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid
SMILESCOc1cc(CCc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OC
InChIInChI=1S/C21H24BrNO5/c1-26-19-13-15(12-17(22)20(19)27-2)4-3-14-5-6-18(16(11-14)21(24)25)23-7-9-28-10-8-23/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,25)
InChIKeyPVANSTIWIFCLFE-UHFFFAOYSA-N
XLogP3.79
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
1-(3-bromo-4-morpholin-4-ylphenyl)propan-2-one
CID 117480032
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
13-(4-ethyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88931619
3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid
CID 159532616
N-(2,4-dimorpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4850126
(5-bromo-2-methoxy-4-morpholin-4-ylphenyl)carbamic acid
CID 139510840

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid (CID 161349189) is 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid is COc1cc(CCc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OC.
What is the InChIKey of 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid?
The InChIKey is PVANSTIWIFCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-26-19-13-15(12-17(22)20(19)27-2)4-3-14-5-6-18(16(11-14)21(24)25)23-7-9-28-10-8-23/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid?
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid has a molecular weight of 450.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 161349189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).