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

C30H30N2O4 — CID 59145374

IUPAC2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C30H30N2O4/c1-31(20-23-9-8-14-27(19-23)36-22-29(34)35)17-18-32-21-26(15-16-28(32)33)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-16,19,21,30H,17-18,20,22H2,1H3,(H,34,35)
InChIKeyNMCVXLHAOYUTFO-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.62
Rot. Bonds11

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

2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 59145374) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID59145374
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C30H30N2O4/c1-31(20-23-9-8-14-27(19-23)36-22-29(34)35)17-18-32-21-26(15-16-28(32)33)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-16,19,21,30H,17-18,20,22H2,1H3,(H,34,35)
InChIKeyNMCVXLHAOYUTFO-UHFFFAOYSA-N
XLogP4.62
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid (CID 59145374) is 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid is CN(CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)Cc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is NMCVXLHAOYUTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-31(20-23-9-8-14-27(19-23)36-22-29(34)35)17-18-32-21-26(15-16-28(32)33)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-16,19,21,30H,17-18,20,22H2,1H3,(H,34,35).
What are the key properties of 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid?
2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59145374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).