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

C29H23Br2F2NO4 — CID 70693237

IUPAC2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESCOc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIInChI=1S/C29H23Br2F2NO4/c1-37-26-4-2-3-5-27(26)38-23-8-6-18(7-9-23)16-34(17-20-10-21(32)15-22(33)11-20)29-24(30)12-19(13-25(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36)
InChIKeyUVRMUBCASGJVRN-UHFFFAOYSA-N
MW647.31 g/mol
LogP8.12
Rot. Bonds10

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

2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid (PubChem CID 70693237) has the molecular formula C29H23Br2F2NO4 and a molecular weight of 647.31 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid
PubChem CID70693237
Molecular FormulaC29H23Br2F2NO4
Molecular Weight647.31 g/mol
Exact Mass645.00
IUPAC Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESCOc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIInChI=1S/C29H23Br2F2NO4/c1-37-26-4-2-3-5-27(26)38-23-8-6-18(7-9-23)16-34(17-20-10-21(32)15-22(33)11-20)29-24(30)12-19(13-25(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36)
InChIKeyUVRMUBCASGJVRN-UHFFFAOYSA-N
XLogP8.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.31
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid (CID 70693237) is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid is COc1ccccc1Oc1ccc(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-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The InChIKey is UVRMUBCASGJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2F2NO4/c1-37-26-4-2-3-5-27(26)38-23-8-6-18(7-9-23)16-34(17-20-10-21(32)15-22(33)11-20)29-24(30)12-19(13-25(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-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid has a molecular weight of 647.31 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-methoxyphenoxy)phenyl]methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70693237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).