2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid

C20H18N2O5 — CID 142634047

IUPAC2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid
SMILESCCCC(O)C(Oc1ccc(C#N)cc1)(Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C20H18N2O5/c1-2-5-18(23)20(19(24)25,26-16-10-8-14(12-21)9-11-16)27-17-7-4-3-6-15(17)13-22/h3-4,6-11,18,23H,2,5H2,1H3,(H,24,25)
InChIKeyRNDTXPFHWNEUIG-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.83
Rot. Bonds8

About 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid

2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid (PubChem CID 142634047) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid
PubChem CID142634047
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid
SMILESCCCC(O)C(Oc1ccc(C#N)cc1)(Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C20H18N2O5/c1-2-5-18(23)20(19(24)25,26-16-10-8-14(12-21)9-11-16)27-17-7-4-3-6-15(17)13-22/h3-4,6-11,18,23H,2,5H2,1H3,(H,24,25)
InChIKeyRNDTXPFHWNEUIG-UHFFFAOYSA-N
XLogP2.83
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-Cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185438
(S)-3-(4-(cinnamyloxy)phenyl)-2-ethoxypropanoic acid
CID 44389801
3-[2-(4-Cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate
CID 7503561
3-[2-(2-Cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate
CID 18267345
(2R)-2-ethoxy-3-[4-[(E)-3-phenylprop-2-enoxy]phenyl]propanoic acid
CID 71454437
(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid
CID 71461648
2-(2-Cyanophenoxy)propanoic acid
CID 20119845
3-[4-(Benzyloxy)phenyl]-2-ethoxypropanoic acid
CID 10924570
(S)-3-(4-Benzyloxy-phenyl)-2-hydroxy-propionic acid methyl ester
CID 11277619
p-Cyanophenoxyhexanoic acid
CID 22024047
propan-2-yl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 69882450
3-[4-[3-(4-Cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 18443498

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid?
The IUPAC name of 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid (CID 142634047) is 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid.
What is the SMILES notation for 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid?
The canonical SMILES for 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid is CCCC(O)C(Oc1ccc(C#N)cc1)(Oc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid?
The InChIKey is RNDTXPFHWNEUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-2-5-18(23)20(19(24)25,26-16-10-8-14(12-21)9-11-16)27-17-7-4-3-6-15(17)13-22/h3-4,6-11,18,23H,2,5H2,1H3,(H,24,25).
What are the key properties of 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid?
2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid is sourced from PubChem (CID 142634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).