2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid

C30H29NO4 — CID 59145219

IUPAC2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C30H29NO4/c32-28-18-17-26(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)21-31(28)19-8-7-10-23-11-9-16-27(20-23)35-22-29(33)34/h1-6,9,11-18,20-21,30H,7-8,10,19,22H2,(H,33,34)
InChIKeyZQJJZNNMMDNQPM-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.51
Rot. Bonds11

About 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid

2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid (PubChem CID 59145219) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid
PubChem CID59145219
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C30H29NO4/c32-28-18-17-26(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)21-31(28)19-8-7-10-23-11-9-16-27(20-23)35-22-29(33)34/h1-6,9,11-18,20-21,30H,7-8,10,19,22H2,(H,33,34)
InChIKeyZQJJZNNMMDNQPM-UHFFFAOYSA-N
XLogP5.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid (CID 59145219) is 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid?
The InChIKey is ZQJJZNNMMDNQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c32-28-18-17-26(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)21-31(28)19-8-7-10-23-11-9-16-27(20-23)35-22-29(33)34/h1-6,9,11-18,20-21,30H,7-8,10,19,22H2,(H,33,34).
What are the key properties of 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid?
2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid is sourced from PubChem (CID 59145219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).