[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate

C38H48O11 — CID 159775497

IUPAC[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1ccc(C)cc1.COCOc1ccc(OC(=O)c2ccc(OCCCCOCC3(C)COC3)cc2)cc1
InChIInChI=1S/C24H30O7.C14H18O4/c1-24(16-28-17-24)15-27-13-3-4-14-29-20-7-5-19(6-8-20)23(25)31-22-11-9-21(10-12-22)30-18-26-2;1-3-14(15)18-11-9-16-8-10-17-13-6-4-12(2)5-7-13/h5-12H,3-4,13-18H2,1-2H3;3-7H,1,8-11H2,2H3
InChIKeyNGRJTHFFSBONGZ-UHFFFAOYSA-N
MW680.79 g/mol
LogP6.22
Rot. Bonds21

About [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate

[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate (PubChem CID 159775497) has the molecular formula C38H48O11 and a molecular weight of 680.79 g/mol. Its IUPAC name is [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate
PubChem CID159775497
Molecular FormulaC38H48O11
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1ccc(C)cc1.COCOc1ccc(OC(=O)c2ccc(OCCCCOCC3(C)COC3)cc2)cc1
InChIInChI=1S/C24H30O7.C14H18O4/c1-24(16-28-17-24)15-27-13-3-4-14-29-20-7-5-19(6-8-20)23(25)31-22-11-9-21(10-12-22)30-18-26-2;1-3-14(15)18-11-9-16-8-10-17-13-6-4-12(2)5-7-13/h5-12H,3-4,13-18H2,1-2H3;3-7H,1,8-11H2,2H3
InChIKeyNGRJTHFFSBONGZ-UHFFFAOYSA-N
XLogP6.22
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl] 2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 59762740
[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-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[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-(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-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxycyclohexyl] 3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;[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;[4-[[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]methoxy]phenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate;[4-[[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 159364679
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate?
The IUPAC name of [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate (CID 159775497) is [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate?
The canonical SMILES for [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCOc1ccc(C)cc1.COCOc1ccc(OC(=O)c2ccc(OCCCCOCC3(C)COC3)cc2)cc1.
What is the InChIKey of [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate?
The InChIKey is NGRJTHFFSBONGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7.C14H18O4/c1-24(16-28-17-24)15-27-13-3-4-14-29-20-7-5-19(6-8-20)23(25)31-22-11-9-21(10-12-22)30-18-26-2;1-3-14(15)18-11-9-16-8-10-17-13-6-4-12(2)5-7-13/h5-12H,3-4,13-18H2,1-2H3;3-7H,1,8-11H2,2H3.
What are the key properties of [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate?
[4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate has a molecular weight of 680.79 g/mol, XLogP of 6.22, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate;2-[2-(4-methylphenoxy)ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 159775497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).