2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate

C32H31FO10 — CID 58895419

IUPAC2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESC=C(F)C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)ccc1OCCC
InChIInChI=1S/C32H31FO10/c1-4-16-38-24-10-6-22(7-11-24)30(35)42-25-12-8-23(9-13-25)31(36)43-26-14-15-28(39-17-5-2)27(20-26)32(37)41-19-18-40-29(34)21(3)33/h6-15,20H,3-5,16-19H2,1-2H3
InChIKeyADJQQZTXNXDFKN-UHFFFAOYSA-N
MW594.59 g/mol
LogP5.89
Rot. Bonds15

About 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate

2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 58895419) has the molecular formula C32H31FO10 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Name2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
PubChem CID58895419
Molecular FormulaC32H31FO10
Molecular Weight594.59 g/mol
Exact Mass594.19
IUPAC Name2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESC=C(F)C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)ccc1OCCC
InChIInChI=1S/C32H31FO10/c1-4-16-38-24-10-6-22(7-11-24)30(35)42-25-12-8-23(9-13-25)31(36)43-26-14-15-28(39-17-5-2)27(20-26)32(37)41-19-18-40-29(34)21(3)33/h6-15,20H,3-5,16-19H2,1-2H3
InChIKeyADJQQZTXNXDFKN-UHFFFAOYSA-N
XLogP5.89
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate
CID 58307803
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate
CID 58307816
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate
CID 43835995
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
CID 89354017
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate (CID 58895419) is 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate is C=C(F)C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)ccc1OCCC.
What is the InChIKey of 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is ADJQQZTXNXDFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FO10/c1-4-16-38-24-10-6-22(7-11-24)30(35)42-25-12-8-23(9-13-25)31(36)43-26-14-15-28(39-17-5-2)27(20-26)32(37)41-19-18-40-29(34)21(3)33/h6-15,20H,3-5,16-19H2,1-2H3.
What are the key properties of 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate?
2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 594.59 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 58895419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).