3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid

C25H31NO5 — CID 11855593

IUPAC3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H31NO5/c1-2-3-4-8-23(27)19-9-11-21(12-10-19)26-22(13-14-24(26)28)17-31-16-18-6-5-7-20(15-18)25(29)30/h5-7,9-12,15,22-23,27H,2-4,8,13-14,16-17H2,1H3,(H,29,30)/t22-,23?/m1/s1
InChIKeyMVXIIKRUEDTRBN-WTQRLHSKSA-N
MW425.53 g/mol
LogP4.71
Rot. Bonds11

About 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid

3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid (PubChem CID 11855593) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
PubChem CID11855593
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H31NO5/c1-2-3-4-8-23(27)19-9-11-21(12-10-19)26-22(13-14-24(26)28)17-31-16-18-6-5-7-20(15-18)25(29)30/h5-7,9-12,15,22-23,27H,2-4,8,13-14,16-17H2,1H3,(H,29,30)/t22-,23?/m1/s1
InChIKeyMVXIIKRUEDTRBN-WTQRLHSKSA-N
XLogP4.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
The IUPAC name of 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid (CID 11855593) is 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid is CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
The InChIKey is MVXIIKRUEDTRBN-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H31NO5/c1-2-3-4-8-23(27)19-9-11-21(12-10-19)26-22(13-14-24(26)28)17-31-16-18-6-5-7-20(15-18)25(29)30/h5-7,9-12,15,22-23,27H,2-4,8,13-14,16-17H2,1H3,(H,29,30)/t22-,23?/m1/s1.
What are the key properties of 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 11855593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).