2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid

C19H17NO5 — CID 18326855

IUPAC2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
SMILESN#Cc1ccc(-c2ccc(OCCCC(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C19H17NO5/c20-12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)25-11-1-2-17(18(21)22)19(23)24/h3-10,17H,1-2,11H2,(H,21,22)(H,23,24)
InChIKeyLJNRUAREZKYAOC-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.17
Rot. Bonds8

About 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid

2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid (PubChem CID 18326855) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
PubChem CID18326855
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
SMILESN#Cc1ccc(-c2ccc(OCCCC(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C19H17NO5/c20-12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)25-11-1-2-17(18(21)22)19(23)24/h3-10,17H,1-2,11H2,(H,21,22)(H,23,24)
InChIKeyLJNRUAREZKYAOC-UHFFFAOYSA-N
XLogP3.17
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid?
The IUPAC name of 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid (CID 18326855) is 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid.
What is the SMILES notation for 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid?
The canonical SMILES for 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid is N#Cc1ccc(-c2ccc(OCCCC(C(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid?
The InChIKey is LJNRUAREZKYAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c20-12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)25-11-1-2-17(18(21)22)19(23)24/h3-10,17H,1-2,11H2,(H,21,22)(H,23,24).
What are the key properties of 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid?
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid has a molecular weight of 339.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid is sourced from PubChem (CID 18326855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).