[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate

C27H23F3O8 — CID 21036115

IUPAC[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate
SMILESC=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H23F3O8/c1-3-32-16-34-20-7-5-19(6-8-20)26(31)38-23-13-14-25(24(15-23)27(28,29)30)37-18-36-22-11-9-21(10-12-22)35-17-33-4-2/h3-15H,1-2,16-18H2
InChIKeyIMBNYXVMTOYCQV-UHFFFAOYSA-N
MW532.47 g/mol
LogP6.33
Rot. Bonds14

About [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate

[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate (PubChem CID 21036115) has the molecular formula C27H23F3O8 and a molecular weight of 532.47 g/mol. Its IUPAC name is [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate.

Molecular Properties

Compound Name[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate
PubChem CID21036115
Molecular FormulaC27H23F3O8
Molecular Weight532.47 g/mol
Exact Mass532.13
IUPAC Name[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate
SMILESC=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H23F3O8/c1-3-32-16-34-20-7-5-19(6-8-20)26(31)38-23-13-14-25(24(15-23)27(28,29)30)37-18-36-22-11-9-21(10-12-22)35-17-33-4-2/h3-15H,1-2,16-18H2
InChIKeyIMBNYXVMTOYCQV-UHFFFAOYSA-N
XLogP6.33
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate
CID 21036102
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
CID 21036090
[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate
CID 91213752
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
[4-[(4-ethenylphenoxy)methoxy]-2,3-dimethylphenyl] 4-ethenylbenzoate
CID 22088303
[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate
CID 58021160
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate
CID 20793483
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
CID 59227673
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate?
The IUPAC name of [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate (CID 21036115) is [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate.
What is the SMILES notation for [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate?
The canonical SMILES for [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate is C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.
What is the InChIKey of [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate?
The InChIKey is IMBNYXVMTOYCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O8/c1-3-32-16-34-20-7-5-19(6-8-20)26(31)38-23-13-14-25(24(15-23)27(28,29)30)37-18-36-22-11-9-21(10-12-22)35-17-33-4-2/h3-15H,1-2,16-18H2.
What are the key properties of [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate?
[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate has a molecular weight of 532.47 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate is sourced from PubChem (CID 21036115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).