2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid

C28H25NO3 — CID 70691113

IUPAC2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H25NO3/c30-28(31)19-22-11-15-25(16-12-22)29(20-23-7-3-1-4-8-23)21-24-13-17-27(18-14-24)32-26-9-5-2-6-10-26/h1-18H,19-21H2,(H,30,31)
InChIKeyWYJPFZREOPVNMP-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.31
Rot. Bonds9

About 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid

2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid (PubChem CID 70691113) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
PubChem CID70691113
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H25NO3/c30-28(31)19-22-11-15-25(16-12-22)29(20-23-7-3-1-4-8-23)21-24-13-17-27(18-14-24)32-26-9-5-2-6-10-26/h1-18H,19-21H2,(H,30,31)
InChIKeyWYJPFZREOPVNMP-UHFFFAOYSA-N
XLogP6.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid (CID 70691113) is 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
The InChIKey is WYJPFZREOPVNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c30-28(31)19-22-11-15-25(16-12-22)29(20-23-7-3-1-4-8-23)21-24-13-17-27(18-14-24)32-26-9-5-2-6-10-26/h1-18H,19-21H2,(H,30,31).
What are the key properties of 2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid?
2-[4-[benzyl-[(4-phenoxyphenyl)methyl]amino]phenyl]acetic acid has a molecular weight of 423.51 g/mol, XLogP of 6.31, 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]phenyl]acetic acid is sourced from PubChem (CID 70691113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).