6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid

C20H19NO3 — CID 67732042

IUPAC6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
SMILESC=C(CCCCOc1ccccc1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C20H19NO3/c1-15(20(22)23)6-4-5-13-24-19-8-3-2-7-18(19)17-11-9-16(14-21)10-12-17/h2-3,7-12H,1,4-6,13H2,(H,22,23)
InChIKeyBVIDVEXEDPVZQU-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.42
Rot. Bonds8

About 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid

6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid (PubChem CID 67732042) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
PubChem CID67732042
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
SMILESC=C(CCCCOc1ccccc1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C20H19NO3/c1-15(20(22)23)6-4-5-13-24-19-8-3-2-7-18(19)17-11-9-16(14-21)10-12-17/h2-3,7-12H,1,4-6,13H2,(H,22,23)
InChIKeyBVIDVEXEDPVZQU-UHFFFAOYSA-N
XLogP4.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.42
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

9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid
CID 67732058
4-[2-(4-aminobutoxy)phenyl]benzonitrile
CID 150280795
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-(2-phenylphenoxy)butanenitrile
CID 14751947
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid?
The IUPAC name of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid (CID 67732042) is 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid.
What is the SMILES notation for 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid?
The canonical SMILES for 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid is C=C(CCCCOc1ccccc1-c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid?
The InChIKey is BVIDVEXEDPVZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-15(20(22)23)6-4-5-13-24-19-8-3-2-7-18(19)17-11-9-16(14-21)10-12-17/h2-3,7-12H,1,4-6,13H2,(H,22,23).
What are the key properties of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid?
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid is sourced from PubChem (CID 67732042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).