(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate

C36H40O10 — CID 158691914

IUPAC(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O5.C15H18O5/c1-3-20(22)25-15-5-4-14-24-18-12-8-17(9-13-18)21(23)26-19-10-6-16(2)7-11-19;1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h3,6-13H,1,4-5,14-15H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyIGLMSXUSOYHDLS-UHFFFAOYSA-N
MW632.71 g/mol
LogP6.46
Rot. Bonds17

About (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate

(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 158691914) has the molecular formula C36H40O10 and a molecular weight of 632.71 g/mol. Its IUPAC name is (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID158691914
Molecular FormulaC36H40O10
Molecular Weight632.71 g/mol
Exact Mass632.26
IUPAC Name(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O5.C15H18O5/c1-3-20(22)25-15-5-4-14-24-18-12-8-17(9-13-18)21(23)26-19-10-6-16(2)7-11-19;1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h3,6-13H,1,4-5,14-15H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyIGLMSXUSOYHDLS-UHFFFAOYSA-N
XLogP6.46
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene
CID 144664616
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 158691914) is (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is IGLMSXUSOYHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5.C15H18O5/c1-3-20(22)25-15-5-4-14-24-18-12-8-17(9-13-18)21(23)26-19-10-6-16(2)7-11-19;1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h3,6-13H,1,4-5,14-15H2,2H3;3,6-9H,1,4-5,10-11H2,2H3.
What are the key properties of (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 632.71 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 158691914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).