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

C31H31NO4 — CID 68536375

IUPAC(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIInChI=1S/C31H31NO4/c1-2-28(31(34)35)36-27-17-9-11-23(21-27)12-10-20-32-22-26(18-19-29(32)33)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-9,11,13-19,21-22,28,30H,2,10,12,20H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyGUOBNAXANFXZDM-NDEPHWFRSA-N
MW481.59 g/mol
LogP5.90
Rot. Bonds11

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

(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid (PubChem CID 68536375) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
PubChem CID68536375
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIInChI=1S/C31H31NO4/c1-2-28(31(34)35)36-27-17-9-11-23(21-27)12-10-20-32-22-26(18-19-29(32)33)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-9,11,13-19,21-22,28,30H,2,10,12,20H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyGUOBNAXANFXZDM-NDEPHWFRSA-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

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

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Related Compounds

(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
CID 87645085
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68538841
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid
CID 68536577
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
CID 68536298
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
CID 59145184
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid (CID 68536375) is (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid is CC[C@H](Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
The InChIKey is GUOBNAXANFXZDM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31NO4/c1-2-28(31(34)35)36-27-17-9-11-23(21-27)12-10-20-32-22-26(18-19-29(32)33)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-9,11,13-19,21-22,28,30H,2,10,12,20H2,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid?
(2S)-2-[3-[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 (2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid is sourced from PubChem (CID 68536375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).