[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate

C36H42O10 — CID 59741740

IUPAC[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)cc2)cc1
InChIInChI=1S/C36H42O10/c1-3-34(37)43-23-7-6-22-42-30-12-14-31(15-13-30)44-27-45-32-16-18-33(19-17-32)46-35(38)28-8-10-29(11-9-28)41-21-5-4-20-39-24-36(2)25-40-26-36/h3,8-19H,1,4-7,20-27H2,2H3
InChIKeySPHZTSPSYBZVLY-UHFFFAOYSA-N
MW634.72 g/mol
LogP6.42
Rot. Bonds21

About [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate

[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 59741740) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

Compound Name[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
PubChem CID59741740
Molecular FormulaC36H42O10
Molecular Weight634.72 g/mol
Exact Mass634.28
IUPAC Name[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)cc2)cc1
InChIInChI=1S/C36H42O10/c1-3-34(37)43-23-7-6-22-42-30-12-14-31(15-13-30)44-27-45-32-16-18-33(19-17-32)46-35(38)28-8-10-29(11-9-28)41-21-5-4-20-39-24-36(2)25-40-26-36/h3,8-19H,1,4-7,20-27H2,2H3
InChIKeySPHZTSPSYBZVLY-UHFFFAOYSA-N
XLogP6.42
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 158486918
[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 59762740
[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate
CID 159775497
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 157156197
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The IUPAC name of [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (CID 59741740) is [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.
What is the SMILES notation for [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The canonical SMILES for [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is C=CC(=O)OCCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
The InChIKey is SPHZTSPSYBZVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O10/c1-3-34(37)43-23-7-6-22-42-30-12-14-31(15-13-30)44-27-45-32-16-18-33(19-17-32)46-35(38)28-8-10-29(11-9-28)41-21-5-4-20-39-24-36(2)25-40-26-36/h3,8-19H,1,4-7,20-27H2,2H3.
What are the key properties of [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 634.72 g/mol, XLogP of 6.42, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 59741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).