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

C29H23Br2NO5 — CID 23648137

IUPAC2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C29H23Br2NO5/c30-24-13-18(15-27(34)35)14-25(31)28(24)37-21-11-12-26(33)22(16-21)29(36)32-17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,23,33H,15,17H2,(H,32,36)(H,34,35)
InChIKeyUWAZLYYKYTVFML-UHFFFAOYSA-N
MW625.31 g/mol
LogP6.90
Rot. Bonds9

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

2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 23648137) has the molecular formula C29H23Br2NO5 and a molecular weight of 625.31 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID23648137
Molecular FormulaC29H23Br2NO5
Molecular Weight625.31 g/mol
Exact Mass622.99
IUPAC Name2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C29H23Br2NO5/c30-24-13-18(15-27(34)35)14-25(31)28(24)37-21-11-12-26(33)22(16-21)29(36)32-17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,23,33H,15,17H2,(H,32,36)(H,34,35)
InChIKeyUWAZLYYKYTVFML-UHFFFAOYSA-N
XLogP6.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.31
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid (CID 23648137) is 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is UWAZLYYKYTVFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2NO5/c30-24-13-18(15-27(34)35)14-25(31)28(24)37-21-11-12-26(33)22(16-21)29(36)32-17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,23,33H,15,17H2,(H,32,36)(H,34,35).
What are the key properties of 2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 625.31 g/mol, XLogP of 6.90, 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-[3-(2,2-diphenylethylcarbamoyl)-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).