2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid

C24H21Br2NO5 — CID 23648132

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C24H21Br2NO5/c25-19-11-16(13-22(29)30)12-20(26)23(19)32-17-8-9-21(28)18(14-17)24(31)27-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,28H,4,7,10,13H2,(H,27,31)(H,29,30)
InChIKeyXYJAEXLTNMFZDJ-UHFFFAOYSA-N
MW563.24 g/mol
LogP5.70
Rot. Bonds9

About 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 23648132) has the molecular formula C24H21Br2NO5 and a molecular weight of 563.24 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID23648132
Molecular FormulaC24H21Br2NO5
Molecular Weight563.24 g/mol
Exact Mass560.98
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C24H21Br2NO5/c25-19-11-16(13-22(29)30)12-20(26)23(19)32-17-8-9-21(28)18(14-17)24(31)27-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,28H,4,7,10,13H2,(H,27,31)(H,29,30)
InChIKeyXYJAEXLTNMFZDJ-UHFFFAOYSA-N
XLogP5.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.24
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid (CID 23648132) is 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is XYJAEXLTNMFZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO5/c25-19-11-16(13-22(29)30)12-20(26)23(19)32-17-8-9-21(28)18(14-17)24(31)27-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,28H,4,7,10,13H2,(H,27,31)(H,29,30).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 563.24 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).