2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid

C28H23Br2NO3 — CID 70697331

IUPAC2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C28H23Br2NO3/c29-25-15-22(17-27(32)33)16-26(30)28(25)31(18-20-7-3-1-4-8-20)19-21-11-13-24(14-12-21)34-23-9-5-2-6-10-23/h1-16H,17-19H2,(H,32,33)
InChIKeyPKGWOGITJLTBQS-UHFFFAOYSA-N
MW581.30 g/mol
LogP7.84
Rot. Bonds9

About 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid

2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid (PubChem CID 70697331) has the molecular formula C28H23Br2NO3 and a molecular weight of 581.30 g/mol. Its IUPAC name is 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid
PubChem CID70697331
Molecular FormulaC28H23Br2NO3
Molecular Weight581.30 g/mol
Exact Mass579.00
IUPAC Name2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C28H23Br2NO3/c29-25-15-22(17-27(32)33)16-26(30)28(25)31(18-20-7-3-1-4-8-20)19-21-11-13-24(14-12-21)34-23-9-5-2-6-10-23/h1-16H,17-19H2,(H,32,33)
InChIKeyPKGWOGITJLTBQS-UHFFFAOYSA-N
XLogP7.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.30
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?
The IUPAC name of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid (CID 70697331) is 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid.
What is the SMILES notation for 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?
The canonical SMILES for 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?
The InChIKey is PKGWOGITJLTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2NO3/c29-25-15-22(17-27(32)33)16-26(30)28(25)31(18-20-7-3-1-4-8-20)19-21-11-13-24(14-12-21)34-23-9-5-2-6-10-23/h1-16H,17-19H2,(H,32,33).
What are the key properties of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?
2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid has a molecular weight of 581.30 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]-3,5-dibromophenyl]acetic acid is sourced from PubChem (CID 70697331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).