2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid

C28H22Br2FNO3 — CID 70693235

IUPAC2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C28H22Br2FNO3/c29-25-14-21(16-27(33)34)15-26(30)28(25)32(18-20-5-4-6-22(31)13-20)17-19-9-11-24(12-10-19)35-23-7-2-1-3-8-23/h1-15H,16-18H2,(H,33,34)
InChIKeyPKSUBVJXQCVWRS-UHFFFAOYSA-N
MW599.29 g/mol
LogP7.98
Rot. Bonds9

About 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid

2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid (PubChem CID 70693235) has the molecular formula C28H22Br2FNO3 and a molecular weight of 599.29 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
PubChem CID70693235
Molecular FormulaC28H22Br2FNO3
Molecular Weight599.29 g/mol
Exact Mass597.00
IUPAC Name2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C28H22Br2FNO3/c29-25-14-21(16-27(33)34)15-26(30)28(25)32(18-20-5-4-6-22(31)13-20)17-19-9-11-24(12-10-19)35-23-7-2-1-3-8-23/h1-15H,16-18H2,(H,33,34)
InChIKeyPKSUBVJXQCVWRS-UHFFFAOYSA-N
XLogP7.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.29
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid (CID 70693235) is 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The InChIKey is PKSUBVJXQCVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2FNO3/c29-25-14-21(16-27(33)34)15-26(30)28(25)32(18-20-5-4-6-22(31)13-20)17-19-9-11-24(12-10-19)35-23-7-2-1-3-8-23/h1-15H,16-18H2,(H,33,34).
What are the key properties of 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid has a molecular weight of 599.29 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(3-fluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70693235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).