[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate

C23H26O5 — CID 153307234

IUPAC[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26O5/c1-5-23(2,3)22(25)27-16-18-8-13-20(14-9-18)28-21(24)15-10-17-6-11-19(26-4)12-7-17/h6-15H,5,16H2,1-4H3/b15-10+
InChIKeyAVYRNLMNTJZYLO-XNTDXEJSSA-N
MW382.46 g/mol
LogP4.79
Rot. Bonds8

About [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate

[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate (PubChem CID 153307234) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
PubChem CID153307234
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26O5/c1-5-23(2,3)22(25)27-16-18-8-13-20(14-9-18)28-21(24)15-10-17-6-11-19(26-4)12-7-17/h6-15H,5,16H2,1-4H3/b15-10+
InChIKeyAVYRNLMNTJZYLO-XNTDXEJSSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
CID 90337436
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
CID 153307254

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate (CID 153307234) is [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate?
The InChIKey is AVYRNLMNTJZYLO-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H26O5/c1-5-23(2,3)22(25)27-16-18-8-13-20(14-9-18)28-21(24)15-10-17-6-11-19(26-4)12-7-17/h6-15H,5,16H2,1-4H3/b15-10+.
What are the key properties of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate?
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate has a molecular weight of 382.46 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 153307234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).