2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid

C25H23Br2NO5 — CID 91327145

IUPAC2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCCCN(C(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccccc1
InChIInChI=1S/C25H23Br2NO5/c1-2-3-11-28(17-7-5-4-6-8-17)25(32)19-15-18(9-10-22(19)29)33-24-20(26)12-16(13-21(24)27)14-23(30)31/h4-10,12-13,15,29H,2-3,11,14H2,1H3,(H,30,31)
InChIKeyJWRLUZVMJSKYEM-UHFFFAOYSA-N
MW577.27 g/mol
LogP6.78
Rot. Bonds9

About 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 91327145) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID91327145
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Name2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCCCN(C(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccccc1
InChIInChI=1S/C25H23Br2NO5/c1-2-3-11-28(17-7-5-4-6-8-17)25(32)19-15-18(9-10-22(19)29)33-24-20(26)12-16(13-21(24)27)14-23(30)31/h4-10,12-13,15,29H,2-3,11,14H2,1H3,(H,30,31)
InChIKeyJWRLUZVMJSKYEM-UHFFFAOYSA-N
XLogP6.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid (CID 91327145) is 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid is CCCCN(C(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccccc1.
What is the InChIKey of 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is JWRLUZVMJSKYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2NO5/c1-2-3-11-28(17-7-5-4-6-8-17)25(32)19-15-18(9-10-22(19)29)33-24-20(26)12-16(13-21(24)27)14-23(30)31/h4-10,12-13,15,29H,2-3,11,14H2,1H3,(H,30,31).
What are the key properties of 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 577.27 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 91327145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).