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

C24H28O5 — CID 25211821

IUPAC2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid
SMILESCC(C)(CO)c1ccc(C2C(=O)CCC2Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H28O5/c1-24(2,15-25)19-9-6-17(7-10-19)23-18(8-11-21(23)26)12-16-4-3-5-20(13-16)29-14-22(27)28/h3-7,9-10,13,18,23,25H,8,11-12,14-15H2,1-2H3,(H,27,28)
InChIKeyHAFDACWGMCUYEI-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.73
Rot. Bonds8

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

2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid (PubChem CID 25211821) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid
PubChem CID25211821
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid
SMILESCC(C)(CO)c1ccc(C2C(=O)CCC2Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H28O5/c1-24(2,15-25)19-9-6-17(7-10-19)23-18(8-11-21(23)26)12-16-4-3-5-20(13-16)29-14-22(27)28/h3-7,9-10,13,18,23,25H,8,11-12,14-15H2,1-2H3,(H,27,28)
InChIKeyHAFDACWGMCUYEI-UHFFFAOYSA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxopyrazolidin-1-yl]methyl]phenoxy]acetic acid
CID 42647207
2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid
CID 70381159
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
2-[3-(3-tert-butylazetidin-1-yl)phenoxy]acetic acid
CID 79694734
2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid
CID 70244746
ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate
CID 91408163
2-[3-[[[4-(1,2-dihydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
CID 10238971
(8R,11S,14R,17R)-14-benzyl-8-[(3-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
CID 162058018
2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid
CID 24811733

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid (CID 25211821) is 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid is CC(C)(CO)c1ccc(C2C(=O)CCC2Cc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid?
The InChIKey is HAFDACWGMCUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-24(2,15-25)19-9-6-17(7-10-19)23-18(8-11-21(23)26)12-16-4-3-5-20(13-16)29-14-22(27)28/h3-7,9-10,13,18,23,25H,8,11-12,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid?
2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid has a molecular weight of 396.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 25211821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).