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

C29H23Br2F2NO3 — CID 70689010

IUPAC2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESCc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIInChI=1S/C29H23Br2F2NO3/c1-18-4-2-3-5-27(18)37-24-8-6-19(7-9-24)16-34(17-21-10-22(32)15-23(33)11-21)29-25(30)12-20(13-26(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36)
InChIKeyPFQVSLTZVHBYGD-UHFFFAOYSA-N
MW631.31 g/mol
LogP8.42
Rot. Bonds9

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

2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid (PubChem CID 70689010) has the molecular formula C29H23Br2F2NO3 and a molecular weight of 631.31 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid
PubChem CID70689010
Molecular FormulaC29H23Br2F2NO3
Molecular Weight631.31 g/mol
Exact Mass629.00
IUPAC Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESCc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIInChI=1S/C29H23Br2F2NO3/c1-18-4-2-3-5-27(18)37-24-8-6-19(7-9-24)16-34(17-21-10-22(32)15-23(33)11-21)29-25(30)12-20(13-26(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36)
InChIKeyPFQVSLTZVHBYGD-UHFFFAOYSA-N
XLogP8.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.31
LogP ≤ 58.42
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-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid (CID 70689010) is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid is Cc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The InChIKey is PFQVSLTZVHBYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2F2NO3/c1-18-4-2-3-5-27(18)37-24-8-6-19(7-9-24)16-34(17-21-10-22(32)15-23(33)11-21)29-25(30)12-20(13-26(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36).
What are the key properties of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid has a molecular weight of 631.31 g/mol, XLogP of 8.42, 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-(2-methylphenoxy)phenyl]methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70689010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).