diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate

C40H53FO9 — CID 155156774

IUPACdiethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate
SMILESC=CC(=O)OCCCc1cc(-c2ccc(CCCCCCC)cc2F)c(CC)cc1OCC(CCOC(=O)C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C40H53FO9/c1-7-13-14-15-16-18-29-20-21-32(34(41)25-29)33-26-31(19-17-23-48-36(42)9-3)35(27-30(33)8-2)50-28-40(38(44)46-11-5,39(45)47-12-6)22-24-49-37(43)10-4/h9-10,20-21,25-27H,3-4,7-8,11-19,22-24,28H2,1-2,5-6H3
InChIKeyLRDHIQSEMBCXJZ-UHFFFAOYSA-N
MW696.85 g/mol
LogP7.84
Rot. Bonds24

About diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate

diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate (PubChem CID 155156774) has the molecular formula C40H53FO9 and a molecular weight of 696.85 g/mol. Its IUPAC name is diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate
PubChem CID155156774
Molecular FormulaC40H53FO9
Molecular Weight696.85 g/mol
Exact Mass696.37
IUPAC Namediethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate
SMILESC=CC(=O)OCCCc1cc(-c2ccc(CCCCCCC)cc2F)c(CC)cc1OCC(CCOC(=O)C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C40H53FO9/c1-7-13-14-15-16-18-29-20-21-32(34(41)25-29)33-26-31(19-17-23-48-36(42)9-3)35(27-30(33)8-2)50-28-40(38(44)46-11-5,39(45)47-12-6)22-24-49-37(43)10-4/h9-10,20-21,25-27H,3-4,7-8,11-19,22-24,28H2,1-2,5-6H3
InChIKeyLRDHIQSEMBCXJZ-UHFFFAOYSA-N
XLogP7.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156801
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156759
3-[4-ethyl-5-(2-fluoro-4-octylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[5-(2-ethyl-4-heptylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]-5-(6-pentylnaphthalen-2-yl)phenyl]propyl 2-methylprop-2-enoate
CID 160516152
2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate
CID 134193541
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
CID 135139312
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
CID 155156094

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate?
The IUPAC name of diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate (CID 155156774) is diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate?
The canonical SMILES for diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate is C=CC(=O)OCCCc1cc(-c2ccc(CCCCCCC)cc2F)c(CC)cc1OCC(CCOC(=O)C=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate?
The InChIKey is LRDHIQSEMBCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FO9/c1-7-13-14-15-16-18-29-20-21-32(34(41)25-29)33-26-31(19-17-23-48-36(42)9-3)35(27-30(33)8-2)50-28-40(38(44)46-11-5,39(45)47-12-6)22-24-49-37(43)10-4/h9-10,20-21,25-27H,3-4,7-8,11-19,22-24,28H2,1-2,5-6H3.
What are the key properties of diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate?
diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate has a molecular weight of 696.85 g/mol, XLogP of 7.84, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate is sourced from PubChem (CID 155156774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).