[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate

C23H26O4 — CID 174141964

IUPAC[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1CC
InChIInChI=1S/C23H26O4/c1-7-16-14-18(10-13-20(16)27-21(24)15(2)3)17-8-11-19(12-9-17)26-22(25)23(4,5)6/h8-14H,2,7H2,1,3-6H3
InChIKeyWBIWFKWVRHNVLO-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.35
Rot. Bonds5

About [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate

[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 174141964) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID174141964
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1CC
InChIInChI=1S/C23H26O4/c1-7-16-14-18(10-13-20(16)27-21(24)15(2)3)17-8-11-19(12-9-17)26-22(25)23(4,5)6/h8-14H,2,7H2,1,3-6H3
InChIKeyWBIWFKWVRHNVLO-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
CID 146271671
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 130280939
[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 146513219
[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 126564418

Frequently Asked Questions

What is the IUPAC name of [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate (CID 174141964) is [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1CC.
What is the InChIKey of [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WBIWFKWVRHNVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-7-16-14-18(10-13-20(16)27-21(24)15(2)3)17-8-11-19(12-9-17)26-22(25)23(4,5)6/h8-14H,2,7H2,1,3-6H3.
What are the key properties of [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 366.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174141964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).