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

C31H31NO4 — CID 59145329

IUPAC(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIInChI=1S/C31H31NO4/c1-23(31(34)35)36-28-17-10-12-24(21-28)11-8-9-20-32-22-27(18-19-29(32)33)30(25-13-4-2-5-14-25)26-15-6-3-7-16-26/h2-7,10,12-19,21-23,30H,8-9,11,20H2,1H3,(H,34,35)/t23-/m0/s1
InChIKeyBWKHBSWZTWJDQU-QHCPKHFHSA-N
MW481.59 g/mol
LogP5.90
Rot. Bonds11

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

(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid (PubChem CID 59145329) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
PubChem CID59145329
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIInChI=1S/C31H31NO4/c1-23(31(34)35)36-28-17-10-12-24(21-28)11-8-9-20-32-22-27(18-19-29(32)33)30(25-13-4-2-5-14-25)26-15-6-3-7-16-26/h2-7,10,12-19,21-23,30H,8-9,11,20H2,1H3,(H,34,35)/t23-/m0/s1
InChIKeyBWKHBSWZTWJDQU-QHCPKHFHSA-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

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68536375
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
CID 87645085
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
CID 68536298
(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
CID 68980712
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68538841
2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
CID 59145184
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
CID 143692652
6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
CID 143692726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid (CID 59145329) is (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid is C[C@H](Oc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid?
The InChIKey is BWKHBSWZTWJDQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31NO4/c1-23(31(34)35)36-28-17-10-12-24(21-28)11-8-9-20-32-22-27(18-19-29(32)33)30(25-13-4-2-5-14-25)26-15-6-3-7-16-26/h2-7,10,12-19,21-23,30H,8-9,11,20H2,1H3,(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid?
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic 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 (2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid is sourced from PubChem (CID 59145329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).