2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid

C23H26FNO7 — CID 110147497

IUPAC2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid
SMILESCc1ccc(Oc2cc(F)ccc2O[C@@H]2CCC[C@@H](NC(=O)COCC(=O)O)[C@H]2O)cc1
InChIInChI=1S/C23H26FNO7/c1-14-5-8-16(9-6-14)31-20-11-15(24)7-10-18(20)32-19-4-2-3-17(23(19)29)25-21(26)12-30-13-22(27)28/h5-11,17,19,23,29H,2-4,12-13H2,1H3,(H,25,26)(H,27,28)/t17-,19-,23-/m1/s1
InChIKeyCPASFOWMNJOOPC-LYHRCORUSA-N
MW447.46 g/mol
LogP2.80
Rot. Bonds9

About 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 110147497) has the molecular formula C23H26FNO7 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid
PubChem CID110147497
Molecular FormulaC23H26FNO7
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid
SMILESCc1ccc(Oc2cc(F)ccc2O[C@@H]2CCC[C@@H](NC(=O)COCC(=O)O)[C@H]2O)cc1
InChIInChI=1S/C23H26FNO7/c1-14-5-8-16(9-6-14)31-20-11-15(24)7-10-18(20)32-19-4-2-3-17(23(19)29)25-21(26)12-30-13-22(27)28/h5-11,17,19,23,29H,2-4,12-13H2,1H3,(H,25,26)(H,27,28)/t17-,19-,23-/m1/s1
InChIKeyCPASFOWMNJOOPC-LYHRCORUSA-N
XLogP2.80
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
CID 110147492
4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 110147493
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110164950
2-(4-methylphenoxy)-N-[(1S,2S)-2-[[2-(4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012632
2-(2-chlorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110125549
5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid
CID 110157077
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-phenoxyacetamide
CID 110164138
2-(2-ethylcyclohexyl)oxy-4-fluorobenzoic acid
CID 107014244
2-(2-bromo-4-methylphenoxy)-N-[(1S,2S)-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012712
2-(2-chloro-4-fluorophenoxy)-N-[2-(hydroxymethyl)cyclopentyl]acetamide
CID 103774298
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 11935118
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914731

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid (CID 110147497) is 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid is Cc1ccc(Oc2cc(F)ccc2O[C@@H]2CCC[C@@H](NC(=O)COCC(=O)O)[C@H]2O)cc1.
What is the InChIKey of 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is CPASFOWMNJOOPC-LYHRCORUSA-N. The full InChI is InChI=1S/C23H26FNO7/c1-14-5-8-16(9-6-14)31-20-11-15(24)7-10-18(20)32-19-4-2-3-17(23(19)29)25-21(26)12-30-13-22(27)28/h5-11,17,19,23,29H,2-4,12-13H2,1H3,(H,25,26)(H,27,28)/t17-,19-,23-/m1/s1.
What are the key properties of 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 110147497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).