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

C28H19Br2Cl2F2NO3 — CID 70691115

IUPAC2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C28H19Br2Cl2F2NO3/c29-23-9-17(11-27(36)37)10-24(30)28(23)35(15-18-7-20(33)13-21(34)8-18)14-16-1-4-22(5-2-16)38-26-6-3-19(31)12-25(26)32/h1-10,12-13H,11,14-15H2,(H,36,37)
InChIKeyJVGQJSSWOAJQSX-UHFFFAOYSA-N
MW686.17 g/mol
LogP9.42
Rot. Bonds9

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

2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid (PubChem CID 70691115) has the molecular formula C28H19Br2Cl2F2NO3 and a molecular weight of 686.17 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid
PubChem CID70691115
Molecular FormulaC28H19Br2Cl2F2NO3
Molecular Weight686.17 g/mol
Exact Mass682.91
IUPAC Name2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C28H19Br2Cl2F2NO3/c29-23-9-17(11-27(36)37)10-24(30)28(23)35(15-18-7-20(33)13-21(34)8-18)14-16-1-4-22(5-2-16)38-26-6-3-19(31)12-25(26)32/h1-10,12-13H,11,14-15H2,(H,36,37)
InChIKeyJVGQJSSWOAJQSX-UHFFFAOYSA-N
XLogP9.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.17
LogP ≤ 59.42
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-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid (CID 70691115) is 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid?
The InChIKey is JVGQJSSWOAJQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Br2Cl2F2NO3/c29-23-9-17(11-27(36)37)10-24(30)28(23)35(15-18-7-20(33)13-21(34)8-18)14-16-1-4-22(5-2-16)38-26-6-3-19(31)12-25(26)32/h1-10,12-13H,11,14-15H2,(H,36,37).
What are the key properties of 2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid has a molecular weight of 686.17 g/mol, XLogP of 9.42, 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-[[4-(2,4-dichlorophenoxy)phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70691115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).