2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid

C21H21NO6 — CID 19381512

IUPAC2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid
SMILESCC(=O)Oc1cc(OCCCCCOc2ccc(C#N)cc2)ccc1C(=O)O
InChIInChI=1S/C21H21NO6/c1-15(23)28-20-13-18(9-10-19(20)21(24)25)27-12-4-2-3-11-26-17-7-5-16(14-22)6-8-17/h5-10,13H,2-4,11-12H2,1H3,(H,24,25)
InChIKeyGDTKPTWFDKEVHA-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.81
Rot. Bonds10

About 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid

2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid (PubChem CID 19381512) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid
PubChem CID19381512
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid
SMILESCC(=O)Oc1cc(OCCCCCOc2ccc(C#N)cc2)ccc1C(=O)O
InChIInChI=1S/C21H21NO6/c1-15(23)28-20-13-18(9-10-19(20)21(24)25)27-12-4-2-3-11-26-17-7-5-16(14-22)6-8-17/h5-10,13H,2-4,11-12H2,1H3,(H,24,25)
InChIKeyGDTKPTWFDKEVHA-UHFFFAOYSA-N
XLogP3.81
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
CID 90870909
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192
4-decoxy-2-isocyanatooxybenzoic acid
CID 174445974
2-isocyanatooxy-4-octoxybenzoic acid
CID 87509344
CID 69480300
CID 69480300
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid?
The IUPAC name of 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid (CID 19381512) is 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid.
What is the SMILES notation for 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid?
The canonical SMILES for 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid is CC(=O)Oc1cc(OCCCCCOc2ccc(C#N)cc2)ccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid?
The InChIKey is GDTKPTWFDKEVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-15(23)28-20-13-18(9-10-19(20)21(24)25)27-12-4-2-3-11-26-17-7-5-16(14-22)6-8-17/h5-10,13H,2-4,11-12H2,1H3,(H,24,25).
What are the key properties of 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid?
2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid is sourced from PubChem (CID 19381512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).