3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate

C22H22O4 — CID 123333199

IUPAC3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc2cc(C#CCOC(=O)C(C)(C)C)ccc2c1
InChIInChI=1S/C22H22O4/c1-15(2)20(23)26-19-11-10-17-13-16(8-9-18(17)14-19)7-6-12-25-21(24)22(3,4)5/h8-11,13-14H,1,12H2,2-5H3
InChIKeyICVXHNXEHLXLOI-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.26
Rot. Bonds3

About 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate

3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate (PubChem CID 123333199) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate
PubChem CID123333199
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc2cc(C#CCOC(=O)C(C)(C)C)ccc2c1
InChIInChI=1S/C22H22O4/c1-15(2)20(23)26-19-11-10-17-13-16(8-9-18(17)14-19)7-6-12-25-21(24)22(3,4)5/h8-11,13-14H,1,12H2,2-5H3
InChIKeyICVXHNXEHLXLOI-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate
CID 123764756
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2-methylprop-2-enoate;4-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]butyl 2-methylprop-2-enoate;3-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate;9-[4-[4-[4-(9-prop-2-enoyloxynonoxy)phenyl]buta-1,3-diynyl]phenoxy]nonyl prop-2-enoate
CID 159289136
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
CID 123158017
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 130474756
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate (CID 123333199) is 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc2cc(C#CCOC(=O)C(C)(C)C)ccc2c1.
What is the InChIKey of 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is ICVXHNXEHLXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-15(2)20(23)26-19-11-10-17-13-16(8-9-18(17)14-19)7-6-12-25-21(24)22(3,4)5/h8-11,13-14H,1,12H2,2-5H3.
What are the key properties of 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate?
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123333199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).