2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C27H29F3O7 — CID 145345604

IUPAC2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESC=C(C)C(=O)OCCOC.O=C/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3O4.C7H12O3/c21-20(22,23)12-2-14-26-17-10-6-16(7-11-17)19(25)27-18-8-4-15(5-9-18)3-1-13-24;1-6(2)7(8)10-5-4-9-3/h1,3-11,13H,2,12,14H2;1,4-5H2,2-3H3/b3-1+;
InChIKeyHOQZDEMPYZJASS-KSMVGCCESA-N
MW522.52 g/mol
LogP5.59
Rot. Bonds12

About 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 145345604) has the molecular formula C27H29F3O7 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID145345604
Molecular FormulaC27H29F3O7
Molecular Weight522.52 g/mol
Exact Mass522.19
IUPAC Name2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESC=C(C)C(=O)OCCOC.O=C/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3O4.C7H12O3/c21-20(22,23)12-2-14-26-17-10-6-16(7-11-17)19(25)27-18-8-4-15(5-9-18)3-1-13-24;1-6(2)7(8)10-5-4-9-3/h1,3-11,13H,2,12,14H2;1,4-5H2,2-3H3/b3-1+;
InChIKeyHOQZDEMPYZJASS-KSMVGCCESA-N
XLogP5.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139569566
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91803918
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 145345604) is 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is C=C(C)C(=O)OCCOC.O=C/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is HOQZDEMPYZJASS-KSMVGCCESA-N. The full InChI is InChI=1S/C20H17F3O4.C7H12O3/c21-20(22,23)12-2-14-26-17-10-6-16(7-11-17)19(25)27-18-8-4-15(5-9-18)3-1-13-24;1-6(2)7(8)10-5-4-9-3/h1,3-11,13H,2,12,14H2;1,4-5H2,2-3H3/b3-1+;.
What are the key properties of 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 522.52 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 145345604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).