1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate

C24H21FO9 — CID 139409188

IUPAC1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(F)C(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C24H21FO9/c1-15(14-21(26)30-3)22(27)33-19-8-10-20(11-9-19)34-24(29)17-4-6-18(7-5-17)31-12-13-32-23(28)16(2)25/h4-11H,1-2,12-14H2,3H3
InChIKeyRMDJQSUUEXAVRP-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.34
Rot. Bonds11

About 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 139409188) has the molecular formula C24H21FO9 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
PubChem CID139409188
Molecular FormulaC24H21FO9
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(F)C(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C24H21FO9/c1-15(14-21(26)30-3)22(27)33-19-8-10-20(11-9-19)34-24(29)17-4-6-18(7-5-17)31-12-13-32-23(28)16(2)25/h4-11H,1-2,12-14H2,3H3
InChIKeyRMDJQSUUEXAVRP-UHFFFAOYSA-N
XLogP3.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154625022
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
CID 139409121
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
CID 58895419
4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
CID 139409112
[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409065
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate (CID 139409188) is 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate is C=C(F)C(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)C(=C)CC(=O)OC)cc2)cc1.
What is the InChIKey of 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is RMDJQSUUEXAVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO9/c1-15(14-21(26)30-3)22(27)33-19-8-10-20(11-9-19)34-24(29)17-4-6-18(7-5-17)31-12-13-32-23(28)16(2)25/h4-11H,1-2,12-14H2,3H3.
What are the key properties of 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 472.42 g/mol, XLogP of 3.34, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 139409188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).