[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate

C23H21FO8 — CID 158166257

IUPAC[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(OC(=O)c2ccc(OCOC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C23H21FO8/c1-14(2)21(25)30-12-28-16-5-7-17(8-6-16)32-23(27)19-10-9-18(11-20(19)24)29-13-31-22(26)15(3)4/h5-11H,1,3,12-13H2,2,4H3
InChIKeyKUHNCUDCDPKUIH-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.96
Rot. Bonds10

About [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate

[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 158166257) has the molecular formula C23H21FO8 and a molecular weight of 444.41 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
PubChem CID158166257
Molecular FormulaC23H21FO8
Molecular Weight444.41 g/mol
Exact Mass444.12
IUPAC Name[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(OC(=O)c2ccc(OCOC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C23H21FO8/c1-14(2)21(25)30-12-28-16-5-7-17(8-6-16)32-23(27)19-10-9-18(11-20(19)24)29-13-31-22(26)15(3)4/h5-11H,1,3,12-13H2,2,4H3
InChIKeyKUHNCUDCDPKUIH-UHFFFAOYSA-N
XLogP3.96
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59221216
bis([9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate);[9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[7-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate;tris([7-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate);methane
CID 161384462
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
4-O-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxyfluoren-2-yl] 1-O-(prop-2-enoyloxymethyl) benzene-1,4-dicarboxylate;[9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[9,9-dimethyl-7-[3-[4-(prop-2-enoyloxymethoxycarbonyloxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(prop-2-enoyloxymethoxycarbonyloxy)phenyl]propanoate;[9,9-dimethyl-7-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[7-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate;[7-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
CID 158781796
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 89056087
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 158166257) is [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(OC(=O)c2ccc(OCOC(=O)C(=C)C)cc2F)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is KUHNCUDCDPKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO8/c1-14(2)21(25)30-12-28-16-5-7-17(8-6-16)32-23(27)19-10-9-18(11-20(19)24)29-13-31-22(26)15(3)4/h5-11H,1,3,12-13H2,2,4H3.
What are the key properties of [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 444.41 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 158166257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).