4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C16H19NO4 — CID 106497066

IUPAC4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#CCc1ccc(OCC2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO4/c17-10-7-12-1-3-14(4-2-12)21-11-16(20)8-5-13(6-9-16)15(18)19/h1-4,13,20H,5-9,11H2,(H,18,19)
InChIKeyZRQYSMIOGLDDOB-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.14
Rot. Bonds5

About 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106497066) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106497066
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#CCc1ccc(OCC2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO4/c17-10-7-12-1-3-14(4-2-12)21-11-16(20)8-5-13(6-9-16)15(18)19/h1-4,13,20H,5-9,11H2,(H,18,19)
InChIKeyZRQYSMIOGLDDOB-UHFFFAOYSA-N
XLogP2.14
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497411
4-[(4-acetylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497097
4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497494
4-hydroxy-4-[(3-methoxyphenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497082
CID 86754167
CID 86754167
4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497759
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
2-[4-(cyanomethyl)phenoxy]-N-ethylacetamide
CID 24702557
2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
CID 75454453
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106497066) is 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid is N#CCc1ccc(OCC2(O)CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ZRQYSMIOGLDDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c17-10-7-12-1-3-14(4-2-12)21-11-16(20)8-5-13(6-9-16)15(18)19/h1-4,13,20H,5-9,11H2,(H,18,19).
What are the key properties of 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)phenoxy]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106497066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).