2-[2-(3-cyanophenoxy)ethoxy]benzoic acid

C16H13NO4 — CID 43532247

IUPAC2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
SMILESN#Cc1cccc(OCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H13NO4/c17-11-12-4-3-5-13(10-12)20-8-9-21-15-7-2-1-6-14(15)16(18)19/h1-7,10H,8-9H2,(H,18,19)
InChIKeyQFLLWTAKYBKSJN-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid

2-[2-(3-cyanophenoxy)ethoxy]benzoic acid (PubChem CID 43532247) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
PubChem CID43532247
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
SMILESN#Cc1cccc(OCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H13NO4/c17-11-12-4-3-5-13(10-12)20-8-9-21-15-7-2-1-6-14(15)16(18)19/h1-7,10H,8-9H2,(H,18,19)
InChIKeyQFLLWTAKYBKSJN-UHFFFAOYSA-N
XLogP2.71
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
2-[2-(3,5-difluorophenoxy)ethoxy]benzoic acid
CID 62785009
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 107778880

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid (CID 43532247) is 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid is N#Cc1cccc(OCCOc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid?
The InChIKey is QFLLWTAKYBKSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c17-11-12-4-3-5-13(10-12)20-8-9-21-15-7-2-1-6-14(15)16(18)19/h1-7,10H,8-9H2,(H,18,19).
What are the key properties of 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid?
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 43532247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).