[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate

C41H29F3O10 — CID 21036102

IUPAC[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate
SMILESC=CC(=O)c1ccc(OCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(C(=O)C=C)cc5)cc4)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H29F3O10/c1-3-36(45)26-5-7-28(8-6-26)39(47)53-33-15-11-29(12-16-33)40(48)54-34-21-22-38(35(23-34)41(42,43)44)52-25-51-32-19-17-31(18-20-32)50-24-49-30-13-9-27(10-14-30)37(46)4-2/h3-23H,1-2,24-25H2
InChIKeyDZOULXUJJJCNFM-UHFFFAOYSA-N
MW738.67 g/mol
LogP8.71
Rot. Bonds16

About [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate

[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate (PubChem CID 21036102) has the molecular formula C41H29F3O10 and a molecular weight of 738.67 g/mol. Its IUPAC name is [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate.

Molecular Properties

Compound Name[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate
PubChem CID21036102
Molecular FormulaC41H29F3O10
Molecular Weight738.67 g/mol
Exact Mass738.17
IUPAC Name[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate
SMILESC=CC(=O)c1ccc(OCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(C(=O)C=C)cc5)cc4)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H29F3O10/c1-3-36(45)26-5-7-28(8-6-26)39(47)53-33-15-11-29(12-16-33)40(48)54-34-21-22-38(35(23-34)41(42,43)44)52-25-51-32-19-17-31(18-20-32)50-24-49-30-13-9-27(10-14-30)37(46)4-2/h3-23H,1-2,24-25H2
InChIKeyDZOULXUJJJCNFM-UHFFFAOYSA-N
XLogP8.71
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.67
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate
CID 21036115
[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-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate
CID 59695780
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[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-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate?
The IUPAC name of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate (CID 21036102) is [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate.
What is the SMILES notation for [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate?
The canonical SMILES for [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate is C=CC(=O)c1ccc(OCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(C(=O)C=C)cc5)cc4)cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate?
The InChIKey is DZOULXUJJJCNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F3O10/c1-3-36(45)26-5-7-28(8-6-26)39(47)53-33-15-11-29(12-16-33)40(48)54-34-21-22-38(35(23-34)41(42,43)44)52-25-51-32-19-17-31(18-20-32)50-24-49-30-13-9-27(10-14-30)37(46)4-2/h3-23H,1-2,24-25H2.
What are the key properties of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate?
[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate has a molecular weight of 738.67 g/mol, XLogP of 8.71, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate is sourced from PubChem (CID 21036102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).