2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid

C31H30N2O5 — CID 59145299

IUPAC2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESCC(=O)N(CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C31H30N2O5/c1-23(34)32(20-24-9-8-14-28(19-24)38-22-30(36)37)17-18-33-21-27(15-16-29(33)35)31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-16,19,21,31H,17-18,20,22H2,1H3,(H,36,37)
InChIKeyPXKRKZDFYLNRBQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.54
Rot. Bonds11

About 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid

2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid (PubChem CID 59145299) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid
PubChem CID59145299
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESCC(=O)N(CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C31H30N2O5/c1-23(34)32(20-24-9-8-14-28(19-24)38-22-30(36)37)17-18-33-21-27(15-16-29(33)35)31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-16,19,21,31H,17-18,20,22H2,1H3,(H,36,37)
InChIKeyPXKRKZDFYLNRBQ-UHFFFAOYSA-N
XLogP4.54
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid (CID 59145299) is 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid is CC(=O)N(CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)Cc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is PXKRKZDFYLNRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-23(34)32(20-24-9-8-14-28(19-24)38-22-30(36)37)17-18-33-21-27(15-16-29(33)35)31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-16,19,21,31H,17-18,20,22H2,1H3,(H,36,37).
What are the key properties of 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59145299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).