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

C18H18Br2O4 — CID 10456830

IUPAC3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
InChIKeyDGODJDXDANWOEP-UHFFFAOYSA-N
MW458.15 g/mol
LogP5.85
Rot. Bonds6

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

3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid (PubChem CID 10456830) has the molecular formula C18H18Br2O4 and a molecular weight of 458.15 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid
PubChem CID10456830
Molecular FormulaC18H18Br2O4
Molecular Weight458.15 g/mol
Exact Mass455.96
IUPAC Name3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
InChIKeyDGODJDXDANWOEP-UHFFFAOYSA-N
XLogP5.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.15
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid
CID 9933119
3,5-Dibromo-4-[4-hydroxy-3,5-bis(propan-2-yl)phenoxy]benzoic acid
CID 9869395
3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)benzoic acid
CID 9932398
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
3-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092
[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenoxy]-acetic acid
CID 10049872
3,5-Dibromo-3'-isopropylthyronine
CID 151816

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid (CID 10456830) is 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid is CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)ccc1O.
What is the InChIKey of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid?
The InChIKey is DGODJDXDANWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23).
What are the key properties of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid?
3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid has a molecular weight of 458.15 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 10456830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).