[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate

C21H18F4O4 — CID 123386129

IUPAC[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1c(F)cc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2F)cc1F
InChIInChI=1S/C21H18F4O4/c1-10(2)19(26)29-18-13(22)8-11(9-14(18)23)12-6-7-15(17(25)16(12)24)28-20(27)21(3,4)5/h6-9H,1H2,2-5H3
InChIKeyNCARXKLKBSVDME-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.34
Rot. Bonds4

About [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate

[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate (PubChem CID 123386129) has the molecular formula C21H18F4O4 and a molecular weight of 410.36 g/mol. Its IUPAC name is [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
PubChem CID123386129
Molecular FormulaC21H18F4O4
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC Name[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1c(F)cc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2F)cc1F
InChIInChI=1S/C21H18F4O4/c1-10(2)19(26)29-18-13(22)8-11(9-14(18)23)12-6-7-15(17(25)16(12)24)28-20(27)21(3,4)5/h6-9H,1H2,2-5H3
InChIKeyNCARXKLKBSVDME-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.34
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-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
CID 126595753
[4-(2,3-difluorophenyl)-2,6-difluorophenyl] 2-methylprop-2-enoate
CID 126551736
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-ethenyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160540587
[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 166919626
[4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate
CID 147663401
[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
CID 147599534

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate (CID 123386129) is [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1c(F)cc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2F)cc1F.
What is the InChIKey of [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
The InChIKey is NCARXKLKBSVDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O4/c1-10(2)19(26)29-18-13(22)8-11(9-14(18)23)12-6-7-15(17(25)16(12)24)28-20(27)21(3,4)5/h6-9H,1H2,2-5H3.
What are the key properties of [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate has a molecular weight of 410.36 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123386129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).