[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate

C20H18O5 — CID 18368742

IUPAC[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate
SMILESC=CCOc1ccccc1C(=O)Oc1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C20H18O5/c1-4-13-23-18-8-6-5-7-17(18)20(22)25-16-11-9-15(10-12-16)24-19(21)14(2)3/h4-12H,1-2,13H2,3H3
InChIKeyLLJBIWIQGVHKMH-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.95
Rot. Bonds7

About [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate

[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate (PubChem CID 18368742) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate
PubChem CID18368742
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate
SMILESC=CCOc1ccccc1C(=O)Oc1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C20H18O5/c1-4-13-23-18-8-6-5-7-17(18)20(22)25-16-11-9-15(10-12-16)24-19(21)14(2)3/h4-12H,1-2,13H2,3H3
InChIKeyLLJBIWIQGVHKMH-UHFFFAOYSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
2-prop-2-enoxybenzenecarboperoxoic acid
CID 88627610
phenyl 2-(2-oxoethoxy)benzoate
CID 54027293
[4-(2-methylprop-2-enoyloxy)phenyl] 2-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)benzoate
CID 118907446
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
methyl 2-(2-prop-2-enoxybenzoyl)prop-2-enoate
CID 10083253
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
[4-(2-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 139968498

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate?
The IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate (CID 18368742) is [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate is C=CCOc1ccccc1C(=O)Oc1ccc(OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate?
The InChIKey is LLJBIWIQGVHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-4-13-23-18-8-6-5-7-17(18)20(22)25-16-11-9-15(10-12-16)24-19(21)14(2)3/h4-12H,1-2,13H2,3H3.
What are the key properties of [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate?
[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate has a molecular weight of 338.36 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate is sourced from PubChem (CID 18368742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).