2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid

C22H26N2O5 — CID 42647207

IUPAC2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCC(C)(CO)c1ccc(N2C(=O)CCN2Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,15-25)17-6-8-18(9-7-17)24-20(26)10-11-23(24)13-16-4-3-5-19(12-16)29-14-21(27)28/h3-9,12,25H,10-11,13-15H2,1-2H3,(H,27,28)
InChIKeyQFKBZZOVGOBHPE-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.57
Rot. Bonds8

About 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid

2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 42647207) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID42647207
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCC(C)(CO)c1ccc(N2C(=O)CCN2Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,15-25)17-6-8-18(9-7-17)24-20(26)10-11-23(24)13-16-4-3-5-19(12-16)29-14-21(27)28/h3-9,12,25H,10-11,13-15H2,1-2H3,(H,27,28)
InChIKeyQFKBZZOVGOBHPE-UHFFFAOYSA-N
XLogP2.57
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid
CID 25211821
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
2-[3-(2-methylazetidin-1-yl)phenoxy]acetic acid
CID 79695787
2-[3-(3-tert-butylazetidin-1-yl)phenoxy]acetic acid
CID 79694734
2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 61398108
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
CID 63266368
2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid
CID 24811733
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
CID 46003705

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid (CID 42647207) is 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid is CC(C)(CO)c1ccc(N2C(=O)CCN2Cc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is QFKBZZOVGOBHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,15-25)17-6-8-18(9-7-17)24-20(26)10-11-23(24)13-16-4-3-5-19(12-16)29-14-21(27)28/h3-9,12,25H,10-11,13-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 42647207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).