(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C21H19NO5 — CID 102381222

IUPAC(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19NO5/c1-15(2)20(23)26-13-3-12-25-18-10-6-17(7-11-18)21(24)27-19-8-4-16(14-22)5-9-19/h4-11H,1,3,12-13H2,2H3
InChIKeyPYGNPOQNWLGZHL-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.67
Rot. Bonds8

About (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 102381222) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
PubChem CID102381222
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19NO5/c1-15(2)20(23)26-13-3-12-25-18-10-6-17(7-11-18)21(24)27-19-8-4-16(14-22)5-9-19/h4-11H,1,3,12-13H2,2H3
InChIKeyPYGNPOQNWLGZHL-UHFFFAOYSA-N
XLogP3.67
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
CID 90870909
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 102381222) is (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The InChIKey is PYGNPOQNWLGZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-15(2)20(23)26-13-3-12-25-18-10-6-17(7-11-18)21(24)27-19-8-4-16(14-22)5-9-19/h4-11H,1,3,12-13H2,2H3.
What are the key properties of (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 102381222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).