[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate

C23H25FO5 — CID 170106179

IUPAC[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)c(OCC)c1
InChIInChI=1S/C23H25FO5/c1-7-27-20-13-16(28-21(25)14(2)3)9-10-17(20)15-8-11-19(18(24)12-15)29-22(26)23(4,5)6/h8-13H,2,7H2,1,3-6H3
InChIKeyKHFNNMKYVIROQD-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.32
Rot. Bonds6

About [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate

[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate (PubChem CID 170106179) has the molecular formula C23H25FO5 and a molecular weight of 400.45 g/mol. Its IUPAC name is [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
PubChem CID170106179
Molecular FormulaC23H25FO5
Molecular Weight400.45 g/mol
Exact Mass400.17
IUPAC Name[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)c(OCC)c1
InChIInChI=1S/C23H25FO5/c1-7-27-20-13-16(28-21(25)14(2)3)9-10-17(20)15-8-11-19(18(24)12-15)29-22(26)23(4,5)6/h8-13H,2,7H2,1,3-6H3
InChIKeyKHFNNMKYVIROQD-UHFFFAOYSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.32
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

[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727535
[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]-3-methylsulfanylphenyl] 2-methylprop-2-enoate
CID 160908180
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
CID 123386129
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate (CID 170106179) is [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)c(OCC)c1.
What is the InChIKey of [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate?
The InChIKey is KHFNNMKYVIROQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO5/c1-7-27-20-13-16(28-21(25)14(2)3)9-10-17(20)15-8-11-19(18(24)12-15)29-22(26)23(4,5)6/h8-13H,2,7H2,1,3-6H3.
What are the key properties of [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate?
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate has a molecular weight of 400.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170106179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).