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

C26H31NO3 — CID 67732058

IUPAC6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid
SMILESC=C(CCCC(CCCCCC)Oc1ccccc1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C26H31NO3/c1-3-4-5-6-11-23(12-9-10-20(2)26(28)29)30-25-14-8-7-13-24(25)22-17-15-21(19-27)16-18-22/h7-8,13-18,23H,2-6,9-12H2,1H3,(H,28,29)
InChIKeyIPPZVKBWVFYZPE-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.75
Rot. Bonds13

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

6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid (PubChem CID 67732058) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid.

Molecular Properties

Compound Name6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid
PubChem CID67732058
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid
SMILESC=C(CCCC(CCCCCC)Oc1ccccc1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C26H31NO3/c1-3-4-5-6-11-23(12-9-10-20(2)26(28)29)30-25-14-8-7-13-24(25)22-17-15-21(19-27)16-18-22/h7-8,13-18,23H,2-6,9-12H2,1H3,(H,28,29)
InChIKeyIPPZVKBWVFYZPE-UHFFFAOYSA-N
XLogP6.75
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.75
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

1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67646102
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
CID 67732042
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
2-tetradecan-5-yloxybenzoic acid
CID 54162173
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
1-[2-(2-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67609240
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid
CID 67906505
2-(2-cyanophenoxy)tetradecanoic acid
CID 14453176
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid?
The IUPAC name of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid (CID 67732058) is 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid.
What is the SMILES notation for 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid?
The canonical SMILES for 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid is C=C(CCCC(CCCCCC)Oc1ccccc1-c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid?
The InChIKey is IPPZVKBWVFYZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-4-5-6-11-23(12-9-10-20(2)26(28)29)30-25-14-8-7-13-24(25)22-17-15-21(19-27)16-18-22/h7-8,13-18,23H,2-6,9-12H2,1H3,(H,28,29).
What are the key properties of 6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid?
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid has a molecular weight of 405.54 g/mol, XLogP of 6.75, 13 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-methylidenedodecanoic acid is sourced from PubChem (CID 67732058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).