3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid

C29H31Br2NO4 — CID 69414104

IUPAC3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C=Cc2ccc(CN(C)C)cc2)c1O
InChIInChI=1S/C29H31Br2NO4/c1-18(2)24-16-23(36-29-25(30)13-21(14-26(29)31)10-12-27(33)34)15-22(28(24)35)11-9-19-5-7-20(8-6-19)17-32(3)4/h5-9,11,13-16,18,35H,10,12,17H2,1-4H3,(H,33,34)
InChIKeyWXSVMABTKNGBCG-UHFFFAOYSA-N
MW617.38 g/mol
LogP8.08
Rot. Bonds10

About 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid (PubChem CID 69414104) has the molecular formula C29H31Br2NO4 and a molecular weight of 617.38 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid
PubChem CID69414104
Molecular FormulaC29H31Br2NO4
Molecular Weight617.38 g/mol
Exact Mass615.06
IUPAC Name3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C=Cc2ccc(CN(C)C)cc2)c1O
InChIInChI=1S/C29H31Br2NO4/c1-18(2)24-16-23(36-29-25(30)13-21(14-26(29)31)10-12-27(33)34)15-22(28(24)35)11-9-19-5-7-20(8-6-19)17-32(3)4/h5-9,11,13-16,18,35H,10,12,17H2,1-4H3,(H,33,34)
InChIKeyWXSVMABTKNGBCG-UHFFFAOYSA-N
XLogP8.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.38
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid
CID 136508366
3-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-5-propan-2-ylphenoxy]phenyl]propanoic acid
CID 69012059
2-[3,5-dibromo-4-[3-[2-(hydroxyamino)ethyl]-4-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]acetic acid
CID 52919322
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 161347637
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
3-[3,5-dibromo-4-[[2-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]propanoic acid
CID 69231309
2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 10368718
2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid
CID 66996652
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
CID 68534585
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid (CID 69414104) is 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid is CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C=Cc2ccc(CN(C)C)cc2)c1O.
What is the InChIKey of 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid?
The InChIKey is WXSVMABTKNGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Br2NO4/c1-18(2)24-16-23(36-29-25(30)13-21(14-26(29)31)10-12-27(33)34)15-22(28(24)35)11-9-19-5-7-20(8-6-19)17-32(3)4/h5-9,11,13-16,18,35H,10,12,17H2,1-4H3,(H,33,34).
What are the key properties of 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid has a molecular weight of 617.38 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-4-hydroxy-5-propan-2-ylphenoxy]phenyl]propanoic acid is sourced from PubChem (CID 69414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).