4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid

C21H18O6 — CID 154260314

IUPAC4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)ccc2C(=O)O)cc1
InChIInChI=1S/C21H18O6/c1-12(2)20(24)26-15-7-5-14(6-8-15)18-11-16(27-21(25)13(3)4)9-10-17(18)19(22)23/h5-11H,1,3H2,2,4H3,(H,22,23)
InChIKeyIYCWDQCWHJDJTH-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.01
Rot. Bonds6

About 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid

4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid (PubChem CID 154260314) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
PubChem CID154260314
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)ccc2C(=O)O)cc1
InChIInChI=1S/C21H18O6/c1-12(2)20(24)26-15-7-5-14(6-8-15)18-11-16(27-21(25)13(3)4)9-10-17(18)19(22)23/h5-11H,1,3H2,2,4H3,(H,22,23)
InChIKeyIYCWDQCWHJDJTH-UHFFFAOYSA-N
XLogP4.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
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-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 146222732
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 170273714

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid (CID 154260314) is 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)ccc2C(=O)O)cc1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?
The InChIKey is IYCWDQCWHJDJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12(2)20(24)26-15-7-5-14(6-8-15)18-11-16(27-21(25)13(3)4)9-10-17(18)19(22)23/h5-11H,1,3H2,2,4H3,(H,22,23).
What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?
4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid is sourced from PubChem (CID 154260314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).