[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate

C31H28F6O8 — CID 90870530

IUPAC[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OCOc1ccc(COc2ccc(OCc3ccc(OC)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C27H22F6O6.C4H6O2/c1-3-23(34)39-16-38-20-10-6-18(7-11-20)15-37-22-13-12-21(24(26(28,29)30)25(22)27(31,32)33)36-14-17-4-8-19(35-2)9-5-17;1-3-4(5)6-2/h3-13H,1,14-16H2,2H3;3H,1H2,2H3
InChIKeyKUFVHAIPRCHHLL-UHFFFAOYSA-N
MW642.54 g/mol
LogP7.30
Rot. Bonds12

About [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate

[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate (PubChem CID 90870530) has the molecular formula C31H28F6O8 and a molecular weight of 642.54 g/mol. Its IUPAC name is [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
PubChem CID90870530
Molecular FormulaC31H28F6O8
Molecular Weight642.54 g/mol
Exact Mass642.17
IUPAC Name[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OCOc1ccc(COc2ccc(OCc3ccc(OC)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C27H22F6O6.C4H6O2/c1-3-23(34)39-16-38-20-10-6-18(7-11-20)15-37-22-13-12-21(24(26(28,29)30)25(22)27(31,32)33)36-14-17-4-8-19(35-2)9-5-17;1-3-4(5)6-2/h3-13H,1,14-16H2,2H3;3H,1H2,2H3
InChIKeyKUFVHAIPRCHHLL-UHFFFAOYSA-N
XLogP7.30
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.54
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;[3-fluoro-4-[[4-[(2-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;tris(methyl prop-2-enoate)
CID 159443358
[2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
CID 90962691
methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161423454
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate
CID 21036061
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
1-[4-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)phenyl]ethanone
CID 59384444
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89249967

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?
The IUPAC name of [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate (CID 90870530) is [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.C=CC(=O)OCOc1ccc(COc2ccc(OCc3ccc(OC)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?
The InChIKey is KUFVHAIPRCHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O6.C4H6O2/c1-3-23(34)39-16-38-20-10-6-18(7-11-20)15-37-22-13-12-21(24(26(28,29)30)25(22)27(31,32)33)36-14-17-4-8-19(35-2)9-5-17;1-3-4(5)6-2/h3-13H,1,14-16H2,2H3;3H,1H2,2H3.
What are the key properties of [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?
[4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate has a molecular weight of 642.54 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 90870530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).