1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate

C23H25NO3 — CID 67646102

IUPAC1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCC)Oc1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25NO3/c1-4-5-6-11-22(27-23(25)17(2)3)26-21-10-8-7-9-20(21)19-14-12-18(16-24)13-15-19/h7-10,12-15,22H,2,4-6,11H2,1,3H3
InChIKeyJNZYIRCKNMERNT-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.63
Rot. Bonds9

About 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate

1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 67646102) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
PubChem CID67646102
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCC)Oc1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25NO3/c1-4-5-6-11-22(27-23(25)17(2)3)26-21-10-8-7-9-20(21)19-14-12-18(16-24)13-15-19/h7-10,12-15,22H,2,4-6,11H2,1,3H3
InChIKeyJNZYIRCKNMERNT-UHFFFAOYSA-N
XLogP5.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67609240
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenedodecanoic acid
CID 67732058
[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate
CID 141224421
1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
CID 136994075
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
CID 67732042
3-(2-phenylphenoxy)butyl 2-methylprop-2-enoate
CID 140787377
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
4-(2-pentylphenyl)benzonitrile
CID 69050973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate (CID 67646102) is 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCC)Oc1ccccc1-c1ccc(C#N)cc1.
What is the InChIKey of 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is JNZYIRCKNMERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-4-5-6-11-22(27-23(25)17(2)3)26-21-10-8-7-9-20(21)19-14-12-18(16-24)13-15-19/h7-10,12-15,22H,2,4-6,11H2,1,3H3.
What are the key properties of 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate?
1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 67646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).