9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid

C23H25NO3 — CID 66973505

IUPAC9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
SMILESC=C(CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C23H25NO3/c1-18(23(25)26)7-5-3-2-4-6-16-27-22-14-12-21(13-15-22)20-10-8-19(17-24)9-11-20/h8-15H,1-7,16H2,(H,25,26)
InChIKeyCECQWCDDHPTTJQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.59
Rot. Bonds11

About 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid

9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid (PubChem CID 66973505) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid.

Molecular Properties

Compound Name9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
PubChem CID66973505
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
SMILESC=C(CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C23H25NO3/c1-18(23(25)26)7-5-3-2-4-6-16-27-22-14-12-21(13-15-22)20-10-8-19(17-24)9-11-20/h8-15H,1-7,16H2,(H,25,26)
InChIKeyCECQWCDDHPTTJQ-UHFFFAOYSA-N
XLogP5.59
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
CID 67732042
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
2-methylidene-9-phenoxynonanoic acid
CID 57103859
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate
CID 102328499
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid?
The IUPAC name of 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid (CID 66973505) is 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid.
What is the SMILES notation for 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid?
The canonical SMILES for 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid is C=C(CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O.
What is the InChIKey of 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid?
The InChIKey is CECQWCDDHPTTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-18(23(25)26)7-5-3-2-4-6-16-27-22-14-12-21(13-15-22)20-10-8-19(17-24)9-11-20/h8-15H,1-7,16H2,(H,25,26).
What are the key properties of 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid?
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid has a molecular weight of 363.46 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid is sourced from PubChem (CID 66973505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).