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

C28H21Br2F2NO3 — CID 70691114

IUPAC2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C28H21Br2F2NO3/c29-25-12-19(14-27(34)35)13-26(30)28(25)33(17-20-10-21(31)15-22(32)11-20)16-18-6-8-24(9-7-18)36-23-4-2-1-3-5-23/h1-13,15H,14,16-17H2,(H,34,35)
InChIKeyLHQBVGUGVONUIH-UHFFFAOYSA-N
MW617.28 g/mol
LogP8.12
Rot. Bonds9

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

2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid (PubChem CID 70691114) has the molecular formula C28H21Br2F2NO3 and a molecular weight of 617.28 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
PubChem CID70691114
Molecular FormulaC28H21Br2F2NO3
Molecular Weight617.28 g/mol
Exact Mass614.99
IUPAC Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C28H21Br2F2NO3/c29-25-12-19(14-27(34)35)13-26(30)28(25)33(17-20-10-21(31)15-22(32)11-20)16-18-6-8-24(9-7-18)36-23-4-2-1-3-5-23/h1-13,15H,14,16-17H2,(H,34,35)
InChIKeyLHQBVGUGVONUIH-UHFFFAOYSA-N
XLogP8.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.28
LogP ≤ 58.12
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-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid (CID 70691114) is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The InChIKey is LHQBVGUGVONUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Br2F2NO3/c29-25-12-19(14-27(34)35)13-26(30)28(25)33(17-20-10-21(31)15-22(32)11-20)16-18-6-8-24(9-7-18)36-23-4-2-1-3-5-23/h1-13,15H,14,16-17H2,(H,34,35).
What are the key properties of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid has a molecular weight of 617.28 g/mol, XLogP of 8.12, 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-[(3,5-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70691114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).