2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate

C25H28O7 — CID 153307221

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28O7/c1-5-25(2,3)24(28)31-17-16-30-23(27)19-9-13-21(14-10-19)32-22(26)15-8-18-6-11-20(29-4)12-7-18/h6-15H,5,16-17H2,1-4H3/b15-8+
InChIKeyMLVUDMWCGKBKKB-OVCLIPMQSA-N
MW440.49 g/mol
LogP4.45
Rot. Bonds10

About 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate

2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 153307221) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID153307221
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28O7/c1-5-25(2,3)24(28)31-17-16-30-23(27)19-9-13-21(14-10-19)32-22(26)15-8-18-6-11-20(29-4)12-7-18/h6-15H,5,16-17H2,1-4H3/b15-8+
InChIKeyMLVUDMWCGKBKKB-OVCLIPMQSA-N
XLogP4.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 144577578

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate (CID 153307221) is 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate is CCC(C)(C)C(=O)OCCOC(=O)c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is MLVUDMWCGKBKKB-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H28O7/c1-5-25(2,3)24(28)31-17-16-30-23(27)19-9-13-21(14-10-19)32-22(26)15-8-18-6-11-20(29-4)12-7-18/h6-15H,5,16-17H2,1-4H3/b15-8+.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate?
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 440.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 153307221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).