4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid

C24H25NO3 — CID 10452108

IUPAC4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid
SMILESC/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H25NO3/c1-18(20-7-3-2-4-8-20)6-5-9-22-14-15-23(26)25(22)17-16-19-10-12-21(13-11-19)24(27)28/h2-13,22H,14-17H2,1H3,(H,27,28)/b9-5+,18-6+/t22-/m0/s1
InChIKeyOVWCEHQXEOKSBR-IZJUNRQYSA-N
MW375.47 g/mol
LogP4.58
Rot. Bonds7

About 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 10452108) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID10452108
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid
SMILESC/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H25NO3/c1-18(20-7-3-2-4-8-20)6-5-9-22-14-15-23(26)25(22)17-16-19-10-12-21(13-11-19)24(27)28/h2-13,22H,14-17H2,1H3,(H,27,28)/b9-5+,18-6+/t22-/m0/s1
InChIKeyOVWCEHQXEOKSBR-IZJUNRQYSA-N
XLogP4.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid (CID 10452108) is 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid is C/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is OVWCEHQXEOKSBR-IZJUNRQYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-18(20-7-3-2-4-8-20)6-5-9-22-14-15-23(26)25(22)17-16-19-10-12-21(13-11-19)24(27)28/h2-13,22H,14-17H2,1H3,(H,27,28)/b9-5+,18-6+/t22-/m0/s1.
What are the key properties of 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5R)-2-oxo-5-[(1E,3E)-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10452108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).