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

C25H31NO5 — CID 70667399

IUPAC3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2COCc2cccc(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)
InChIKeyMVXIIKRUEDTRBN-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.71
Rot. Bonds11

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

3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid (PubChem CID 70667399) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
PubChem CID70667399
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2COCc2cccc(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)
InChIKeyMVXIIKRUEDTRBN-UHFFFAOYSA-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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Related Compounds

5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
(5R)-1-[4-(1-hydroxyhexyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 70970630
methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate
CID 76650529
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
6-[(3-ethoxyphenyl)methyl]-1-[4-(1-hydroxypentyl)phenyl]piperidin-2-one
CID 143851696
2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 68903654
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624
propan-2-yl 3-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 172818786
5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
CID 24821537
[3-[[3-[4-(1-hydroxypentyl)phenyl]-1-methyl-2,5-dioxoimidazolidin-4-yl]methoxymethyl]phenyl] dihydrogen phosphite
CID 70852472
3-[(3-ethylphenyl)methoxymethyl]-2-[4-(1-hydroxypentyl)phenyl]cyclopentan-1-one
CID 91179370
propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 75240605

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
The IUPAC name of 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid (CID 70667399) is 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid is CCCCCC(O)c1ccc(N2C(=O)CCC2COCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
The InChIKey is MVXIIKRUEDTRBN-UHFFFAOYSA-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).
What are the key properties of 3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid?
3-[[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-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 70667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).