2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid

C31H31NO4 — CID 68538841

IUPAC2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1CCCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)C(=O)O
InChIInChI=1S/C31H31NO4/c1-2-27(31(34)35)36-28-18-10-9-12-23(28)17-11-21-32-22-26(19-20-29(32)33)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-10,12-16,18-20,22,27,30H,2,11,17,21H2,1H3,(H,34,35)
InChIKeyAWVKXMWZTNREEF-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.90
Rot. Bonds11

About 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid

2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid (PubChem CID 68538841) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
PubChem CID68538841
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1CCCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)C(=O)O
InChIInChI=1S/C31H31NO4/c1-2-27(31(34)35)36-28-18-10-9-12-23(28)17-11-21-32-22-26(19-20-29(32)33)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-10,12-16,18-20,22,27,30H,2,11,17,21H2,1H3,(H,34,35)
InChIKeyAWVKXMWZTNREEF-UHFFFAOYSA-N
XLogP5.90
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68536375
[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
CID 87645085
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
CID 68536298
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
1-hexyl-5-propan-2-ylpyridin-2-one
CID 58592774
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
2-[2-[4-(4-benzhydrylpyrazol-1-yl)butyl]phenoxy]acetic acid
CID 21221381

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid (CID 68538841) is 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid is CCC(Oc1ccccc1CCCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O)C(=O)O.
What is the InChIKey of 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
The InChIKey is AWVKXMWZTNREEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-2-27(31(34)35)36-28-18-10-9-12-23(28)17-11-21-32-22-26(19-20-29(32)33)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-10,12-16,18-20,22,27,30H,2,11,17,21H2,1H3,(H,34,35).
What are the key properties of 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid has a molecular weight of 481.59 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid is sourced from PubChem (CID 68538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).