[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate

C21H18O5 — CID 86688842

IUPAC[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-13(2)20(23)25-17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)26-21(24)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeyBXKBZJAJZVWOJK-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.88
Rot. Bonds6

About [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate (PubChem CID 86688842) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
PubChem CID86688842
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-13(2)20(23)25-17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)26-21(24)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeyBXKBZJAJZVWOJK-UHFFFAOYSA-N
XLogP3.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
[4-(2-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 139968498
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
CID 69301341
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate (CID 86688842) is [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is BXKBZJAJZVWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-13(2)20(23)25-17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)26-21(24)14(3)4/h5-12H,1,3H2,2,4H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 86688842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).