2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid

C22H24O5 — CID 139839008

IUPAC2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid
SMILESCC1(c2cc(OCC(=O)O)cc(C(=O)c3ccccc3)c2O)CCCCC1
InChIInChI=1S/C22H24O5/c1-22(10-6-3-7-11-22)18-13-16(27-14-19(23)24)12-17(21(18)26)20(25)15-8-4-2-5-9-15/h2,4-5,8-9,12-13,26H,3,6-7,10-11,14H2,1H3,(H,23,24)
InChIKeyCMTJYNATYMFZEE-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.31
Rot. Bonds6

About 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid

2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid (PubChem CID 139839008) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid
PubChem CID139839008
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid
SMILESCC1(c2cc(OCC(=O)O)cc(C(=O)c3ccccc3)c2O)CCCCC1
InChIInChI=1S/C22H24O5/c1-22(10-6-3-7-11-22)18-13-16(27-14-19(23)24)12-17(21(18)26)20(25)15-8-4-2-5-9-15/h2,4-5,8-9,12-13,26H,3,6-7,10-11,14H2,1H3,(H,23,24)
InChIKeyCMTJYNATYMFZEE-UHFFFAOYSA-N
XLogP4.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluorophenyl)-2-hydroxy-3-(1-methylcyclopentyl)benzoic acid
CID 174538380
2-(4-benzoyl-3-hydroxyphenoxy)acetyl chloride
CID 19380030
CID 157442056
CID 157442056
5-benzoyl-6-hydroxy-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 150280262
chloromethane;2-phenoxyacetic acid
CID 157255542
4-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]benzoic acid
CID 139839146
(2-hydroxy-5-methoxy-3,4-diphenylphenyl)-phenylmethanone
CID 10948907
2-phenoxyacetic acid;titanium
CID 174896747
sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate
CID 158224586
2-[3-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 119224830
2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
CID 11992666
4-methyl-2,6-bis(1-methylcyclohexyl)phenol
CID 22281157

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid (CID 139839008) is 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid is CC1(c2cc(OCC(=O)O)cc(C(=O)c3ccccc3)c2O)CCCCC1.
What is the InChIKey of 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid?
The InChIKey is CMTJYNATYMFZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-22(10-6-3-7-11-22)18-13-16(27-14-19(23)24)12-17(21(18)26)20(25)15-8-4-2-5-9-15/h2,4-5,8-9,12-13,26H,3,6-7,10-11,14H2,1H3,(H,23,24).
What are the key properties of 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid?
2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-4-hydroxy-5-(1-methylcyclohexyl)phenoxy]acetic acid is sourced from PubChem (CID 139839008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).