2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid

C22H17Br2NO5 — CID 23648131

IUPAC2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C22H17Br2NO5/c23-17-8-14(10-20(27)28)9-18(24)21(17)30-15-6-7-19(26)16(11-15)22(29)25-12-13-4-2-1-3-5-13/h1-9,11,26H,10,12H2,(H,25,29)(H,27,28)
InChIKeyBDZRTRUPSHKGPB-UHFFFAOYSA-N
MW535.19 g/mol
LogP5.27
Rot. Bonds7

About 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid

2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid (PubChem CID 23648131) has the molecular formula C22H17Br2NO5 and a molecular weight of 535.19 g/mol. Its IUPAC name is 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid
PubChem CID23648131
Molecular FormulaC22H17Br2NO5
Molecular Weight535.19 g/mol
Exact Mass532.95
IUPAC Name2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C22H17Br2NO5/c23-17-8-14(10-20(27)28)9-18(24)21(17)30-15-6-7-19(26)16(11-15)22(29)25-12-13-4-2-1-3-5-13/h1-9,11,26H,10,12H2,(H,25,29)(H,27,28)
InChIKeyBDZRTRUPSHKGPB-UHFFFAOYSA-N
XLogP5.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.19
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid?
The IUPAC name of 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid (CID 23648131) is 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid?
The InChIKey is BDZRTRUPSHKGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2NO5/c23-17-8-14(10-20(27)28)9-18(24)21(17)30-15-6-7-19(26)16(11-15)22(29)25-12-13-4-2-1-3-5-13/h1-9,11,26H,10,12H2,(H,25,29)(H,27,28).
What are the key properties of 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid?
2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid has a molecular weight of 535.19 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid is sourced from PubChem (CID 23648131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).