[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate

C32H34O10 — CID 59755195

IUPAC[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate
SMILESC=COOCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C32H34O10/c1-4-31(33)37-20-6-18-35-27-12-14-28(15-13-27)38-23-39-30-17-16-29(22-24(30)3)42-32(34)25-8-10-26(11-9-25)36-19-7-21-41-40-5-2/h4-5,8-17,22H,1-2,6-7,18-21,23H2,3H3
InChIKeyFHRRLVSRYSQBOB-UHFFFAOYSA-N
MW578.61 g/mol
LogP5.99
Rot. Bonds19

About [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate

[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate (PubChem CID 59755195) has the molecular formula C32H34O10 and a molecular weight of 578.61 g/mol. Its IUPAC name is [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate
PubChem CID59755195
Molecular FormulaC32H34O10
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate
SMILESC=COOCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C32H34O10/c1-4-31(33)37-20-6-18-35-27-12-14-28(15-13-27)38-23-39-30-17-16-29(22-24(30)3)42-32(34)25-8-10-26(11-9-25)36-19-7-21-41-40-5-2/h4-5,8-17,22H,1-2,6-7,18-21,23H2,3H3
InChIKeyFHRRLVSRYSQBOB-UHFFFAOYSA-N
XLogP5.99
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate with MolForge

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Related Compounds

ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate
CID 145268305
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate?
The IUPAC name of [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate (CID 59755195) is [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate.
What is the SMILES notation for [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate?
The canonical SMILES for [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate is C=COOCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate?
The InChIKey is FHRRLVSRYSQBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O10/c1-4-31(33)37-20-6-18-35-27-12-14-28(15-13-27)38-23-39-30-17-16-29(22-24(30)3)42-32(34)25-8-10-26(11-9-25)36-19-7-21-41-40-5-2/h4-5,8-17,22H,1-2,6-7,18-21,23H2,3H3.
What are the key properties of [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate?
[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate has a molecular weight of 578.61 g/mol, XLogP of 5.99, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate is sourced from PubChem (CID 59755195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).