2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid

C31H35NO4 — CID 68536577

IUPAC2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCCN2CC(C(c3ccccc3)c3ccccc3)CCC2=O)c1)C(=O)O
InChIInChI=1S/C31H35NO4/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/h3-9,11,13-17,21,26,28,30H,2,10,12,18-20,22H2,1H3,(H,34,35)
InChIKeyRAGDKWYICDVRRN-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.93
Rot. Bonds11

About 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid

2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid (PubChem CID 68536577) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid
PubChem CID68536577
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCCN2CC(C(c3ccccc3)c3ccccc3)CCC2=O)c1)C(=O)O
InChIInChI=1S/C31H35NO4/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/h3-9,11,13-17,21,26,28,30H,2,10,12,18-20,22H2,1H3,(H,34,35)
InChIKeyRAGDKWYICDVRRN-UHFFFAOYSA-N
XLogP5.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68536375
6-oxo-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 114333959
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
(5S)-1-benzyl-5-[(1S)-1-hydroxyethyl]piperidin-2-one
CID 122231032
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
(3S)-N-cyclopropyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
CID 97114789
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
1-butyl-5-propan-2-ylpiperidin-2-one
CID 139951242
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid (CID 68536577) is 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid is CCC(Oc1cccc(CCCN2CC(C(c3ccccc3)c3ccccc3)CCC2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid?
The InChIKey is RAGDKWYICDVRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/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/h3-9,11,13-17,21,26,28,30H,2,10,12,18-20,22H2,1H3,(H,34,35).
What are the key properties of 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid?
2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid has a molecular weight of 485.62 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid is sourced from PubChem (CID 68536577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).