[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate

C23H22O7 — CID 22976565

IUPAC[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(OC(=O)c2ccc(COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C23H22O7/c1-15(2)21(24)27-13-17-5-7-18(8-6-17)23(26)30-20-11-9-19(10-12-20)28-14-29-22(25)16(3)4/h5-12H,1,3,13-14H2,2,4H3
InChIKeyCNUQMTJUNJGBOJ-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.98
Rot. Bonds9

About [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate

[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate (PubChem CID 22976565) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
PubChem CID22976565
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(OC(=O)c2ccc(COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C23H22O7/c1-15(2)21(24)27-13-17-5-7-18(8-6-17)23(26)30-20-11-9-19(10-12-20)28-14-29-22(25)16(3)4/h5-12H,1,3,13-14H2,2,4H3
InChIKeyCNUQMTJUNJGBOJ-UHFFFAOYSA-N
XLogP3.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58471467
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 157198874
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360251
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
[4-[[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoate
CID 158660610
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate?
The IUPAC name of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate (CID 22976565) is [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate is C=C(C)C(=O)OCOc1ccc(OC(=O)c2ccc(COC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate?
The InChIKey is CNUQMTJUNJGBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-15(2)21(24)27-13-17-5-7-18(8-6-17)23(26)30-20-11-9-19(10-12-20)28-14-29-22(25)16(3)4/h5-12H,1,3,13-14H2,2,4H3.
What are the key properties of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate?
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate has a molecular weight of 410.42 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 22976565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).