(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate

C19H16O7 — CID 54225786

IUPAC(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H16O7/c1-3-17(20)25-12-24-15-8-4-14(5-9-15)19(22)26-16-10-6-13(7-11-16)18(21)23-2/h3-11H,1,12H2,2H3
InChIKeyQFTOCZGLHSXVMR-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.76
Rot. Bonds7

About (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate

(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 54225786) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID54225786
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H16O7/c1-3-17(20)25-12-24-15-8-4-14(5-9-15)19(22)26-16-10-6-13(7-11-16)18(21)23-2/h3-11H,1,12H2,2H3
InChIKeyQFTOCZGLHSXVMR-UHFFFAOYSA-N
XLogP2.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.76
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-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate
CID 20716999

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate (CID 54225786) is (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is QFTOCZGLHSXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-3-17(20)25-12-24-15-8-4-14(5-9-15)19(22)26-16-10-6-13(7-11-16)18(21)23-2/h3-11H,1,12H2,2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate?
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 356.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 54225786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).