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

C30H25Br2F2NO3 — CID 70682700

IUPAC2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESCc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(C)c1
InChIInChI=1S/C30H25Br2F2NO3/c1-18-3-8-28(19(2)9-18)38-25-6-4-20(5-7-25)16-35(17-22-10-23(33)15-24(34)11-22)30-26(31)12-21(13-27(30)32)14-29(36)37/h3-13,15H,14,16-17H2,1-2H3,(H,36,37)
InChIKeyBFFDALZJIKNQKR-UHFFFAOYSA-N
MW645.34 g/mol
LogP8.73
Rot. Bonds9

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

2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid (PubChem CID 70682700) has the molecular formula C30H25Br2F2NO3 and a molecular weight of 645.34 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid
PubChem CID70682700
Molecular FormulaC30H25Br2F2NO3
Molecular Weight645.34 g/mol
Exact Mass643.02
IUPAC Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESCc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(C)c1
InChIInChI=1S/C30H25Br2F2NO3/c1-18-3-8-28(19(2)9-18)38-25-6-4-20(5-7-25)16-35(17-22-10-23(33)15-24(34)11-22)30-26(31)12-21(13-27(30)32)14-29(36)37/h3-13,15H,14,16-17H2,1-2H3,(H,36,37)
InChIKeyBFFDALZJIKNQKR-UHFFFAOYSA-N
XLogP8.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.34
LogP ≤ 58.73
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-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid (CID 70682700) is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid is Cc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(C)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The InChIKey is BFFDALZJIKNQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Br2F2NO3/c1-18-3-8-28(19(2)9-18)38-25-6-4-20(5-7-25)16-35(17-22-10-23(33)15-24(34)11-22)30-26(31)12-21(13-27(30)32)14-29(36)37/h3-13,15H,14,16-17H2,1-2H3,(H,36,37).
What are the key properties of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid has a molecular weight of 645.34 g/mol, XLogP of 8.73, 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-(2,4-dimethylphenoxy)phenyl]methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70682700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).