2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid

C26H29NO6 — CID 135203504

IUPAC2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
SMILESCC(C)CCOc1ccc(OC2CCN(c3ccc4c(c3)C(=O)C(CC(=O)O)C4)C2=O)cc1
InChIInChI=1S/C26H29NO6/c1-16(2)10-12-32-20-5-7-21(8-6-20)33-23-9-11-27(26(23)31)19-4-3-17-13-18(14-24(28)29)25(30)22(17)15-19/h3-8,15-16,18,23H,9-14H2,1-2H3,(H,28,29)
InChIKeyQBEXGIZJIZLVFD-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.13
Rot. Bonds9

About 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid

2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid (PubChem CID 135203504) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
PubChem CID135203504
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
SMILESCC(C)CCOc1ccc(OC2CCN(c3ccc4c(c3)C(=O)C(CC(=O)O)C4)C2=O)cc1
InChIInChI=1S/C26H29NO6/c1-16(2)10-12-32-20-5-7-21(8-6-20)33-23-9-11-27(26(23)31)19-4-3-17-13-18(14-24(28)29)25(30)22(17)15-19/h3-8,15-16,18,23H,9-14H2,1-2H3,(H,28,29)
InChIKeyQBEXGIZJIZLVFD-UHFFFAOYSA-N
XLogP4.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-1-yl]acetic acid
CID 123278796
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one
CID 118284297
N,N-dimethyl-2-[5-[(3R)-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 118418360
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
CID 73386757
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
CID 73387699
N,N-dimethyl-2-[3-oxo-5-[(3R)-2-oxo-3-[4-(2-propan-2-yl-4H-imidazol-5-yl)phenoxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 135190935
N,N-dimethyl-2-[3-oxo-5-[2-oxo-3-[4-(1,2,4-triazol-1-yl)phenoxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 135191081
2-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 118418381
N-[2-[4-[3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-methoxyphenoxy]ethyl]-N-methylacetamide
CID 90004706
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid (CID 135203504) is 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid is CC(C)CCOc1ccc(OC2CCN(c3ccc4c(c3)C(=O)C(CC(=O)O)C4)C2=O)cc1.
What is the InChIKey of 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
The InChIKey is QBEXGIZJIZLVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-16(2)10-12-32-20-5-7-21(8-6-20)33-23-9-11-27(26(23)31)19-4-3-17-13-18(14-24(28)29)25(30)22(17)15-19/h3-8,15-16,18,23H,9-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid?
2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid has a molecular weight of 451.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(3-methylbutoxy)phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135203504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).