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

C25H23Br2NO5 — CID 23648133

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C25H23Br2NO5/c26-20-12-17(14-23(30)31)13-21(27)24(20)33-18-9-10-22(29)19(15-18)25(32)28-11-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,29H,4-5,8,11,14H2,(H,28,32)(H,30,31)
InChIKeyIIYKWHVHNIUBER-UHFFFAOYSA-N
MW577.27 g/mol
LogP6.09
Rot. Bonds10

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

2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 23648133) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID23648133
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C25H23Br2NO5/c26-20-12-17(14-23(30)31)13-21(27)24(20)33-18-9-10-22(29)19(15-18)25(32)28-11-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,29H,4-5,8,11,14H2,(H,28,32)(H,30,31)
InChIKeyIIYKWHVHNIUBER-UHFFFAOYSA-N
XLogP6.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 56.09
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-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid (CID 23648133) is 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCCc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is IIYKWHVHNIUBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2NO5/c26-20-12-17(14-23(30)31)13-21(27)24(20)33-18-9-10-22(29)19(15-18)25(32)28-11-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,29H,4-5,8,11,14H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 577.27 g/mol, XLogP of 6.09, 10 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-(4-phenylbutylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).