(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate

C26H22O7 — CID 59222159

IUPAC(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate
SMILESC=CC(=O)OCOC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(OC)cc3)c(C)c2)cc1
InChIInChI=1S/C26H22O7/c1-4-24(27)31-16-32-25(28)19-7-5-18(6-8-19)20-9-14-23(17(2)15-20)26(29)33-22-12-10-21(30-3)11-13-22/h4-15H,1,16H2,2-3H3
InChIKeyUCSJODQSDZVRQB-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.73
Rot. Bonds8

About (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate

(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate (PubChem CID 59222159) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate
PubChem CID59222159
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate
SMILESC=CC(=O)OCOC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(OC)cc3)c(C)c2)cc1
InChIInChI=1S/C26H22O7/c1-4-24(27)31-16-32-25(28)19-7-5-18(6-8-19)20-9-14-23(17(2)15-20)26(29)33-22-12-10-21(30-3)11-13-22/h4-15H,1,16H2,2-3H3
InChIKeyUCSJODQSDZVRQB-UHFFFAOYSA-N
XLogP4.73
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.73
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-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-(4-cyanophenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-(4-methoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)phenoxy]carbonylphenyl] 4-methoxybenzoate;[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-methoxybenzoate
CID 161374269
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate?
The IUPAC name of (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate (CID 59222159) is (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate.
What is the SMILES notation for (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate?
The canonical SMILES for (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate is C=CC(=O)OCOC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(OC)cc3)c(C)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate?
The InChIKey is UCSJODQSDZVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-4-24(27)31-16-32-25(28)19-7-5-18(6-8-19)20-9-14-23(17(2)15-20)26(29)33-22-12-10-21(30-3)11-13-22/h4-15H,1,16H2,2-3H3.
What are the key properties of (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate?
(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate has a molecular weight of 446.46 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 59222159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).