3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate

C26H29FO7 — CID 58307803

IUPAC3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate
SMILESC=C(F)C(=O)OCCCCOC(=O)c1cc(C(=O)Oc2ccc(C)cc2)ccc1OCCCC
InChIInChI=1S/C26H29FO7/c1-4-5-14-31-23-13-10-20(25(29)34-21-11-8-18(2)9-12-21)17-22(23)26(30)33-16-7-6-15-32-24(28)19(3)27/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyIVTMIUBMBZGMPR-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.36
Rot. Bonds13

About 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate

3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate (PubChem CID 58307803) has the molecular formula C26H29FO7 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate
PubChem CID58307803
Molecular FormulaC26H29FO7
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate
SMILESC=C(F)C(=O)OCCCCOC(=O)c1cc(C(=O)Oc2ccc(C)cc2)ccc1OCCCC
InChIInChI=1S/C26H29FO7/c1-4-5-14-31-23-13-10-20(25(29)34-21-11-8-18(2)9-12-21)17-22(23)26(30)33-16-7-6-15-32-24(28)19(3)27/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyIVTMIUBMBZGMPR-UHFFFAOYSA-N
XLogP5.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate
CID 58307816
2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
CID 58895419
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
CID 58757911
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate (CID 58307803) is 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate is C=C(F)C(=O)OCCCCOC(=O)c1cc(C(=O)Oc2ccc(C)cc2)ccc1OCCCC.
What is the InChIKey of 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate?
The InChIKey is IVTMIUBMBZGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO7/c1-4-5-14-31-23-13-10-20(25(29)34-21-11-8-18(2)9-12-21)17-22(23)26(30)33-16-7-6-15-32-24(28)19(3)27/h8-13,17H,3-7,14-16H2,1-2H3.
What are the key properties of 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate?
3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate has a molecular weight of 472.51 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 58307803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).