3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid

C20H23Br2NO3 — CID 23648096

IUPAC3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCCN(CC)c1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C20H23Br2NO3/c1-3-23(4-2)16-7-5-6-15(10-16)13-26-20-17(21)11-14(12-18(20)22)8-9-19(24)25/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,24,25)
InChIKeyKVHGFYBGJGPWIL-UHFFFAOYSA-N
MW485.22 g/mol
LogP5.65
Rot. Bonds9

About 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23648096) has the molecular formula C20H23Br2NO3 and a molecular weight of 485.22 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID23648096
Molecular FormulaC20H23Br2NO3
Molecular Weight485.22 g/mol
Exact Mass483.00
IUPAC Name3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCCN(CC)c1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C20H23Br2NO3/c1-3-23(4-2)16-7-5-6-15(10-16)13-26-20-17(21)11-14(12-18(20)22)8-9-19(24)25/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,24,25)
InChIKeyKVHGFYBGJGPWIL-UHFFFAOYSA-N
XLogP5.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-Dibromo-4-(3-amino-benzyloxy)phenyl]propionic acid
CID 10202877
3-(3,5-Dibromo-4-{[3-(ethylamino)phenyl]methoxy}phenyl)propanoic acid
CID 9825337
2-[3,5-Dibromo-4-[[4-(2-bromophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid
CID 70689009
2-[4-[Benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid
CID 70697331
3-[3,5-Dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 11584327
3-[3,5-Dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44124157
3-[4-[[3-Amino-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromophenyl]propanoic acid
CID 44124158
3-[3,5-Dibromo-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44124395
3-[3,5-Dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 44124735
3-[3,5-Dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
CID 44124846
3-[3,5-Dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44125095
3-[3,5-Dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 44125230

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid (CID 23648096) is 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid is CCN(CC)c1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KVHGFYBGJGPWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NO3/c1-3-23(4-2)16-7-5-6-15(10-16)13-26-20-17(21)11-14(12-18(20)22)8-9-19(24)25/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 485.22 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(diethylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23648096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).