[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate

C36H40F2O8 — CID 163903912

IUPAC[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate
SMILESC=CC(=O)OC(C)(CC)CC(C)(CC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(C)(C)C)cc3F)cc2)c(F)c1
InChIInChI=1S/C36H40F2O8/c1-9-31(39)46-36(8,11-3)22-35(7,10-2)45-26-17-19-28(30(38)21-26)33(41)43-24-14-12-23(13-15-24)42-32(40)27-18-16-25(20-29(27)37)44-34(4,5)6/h9,12-21H,1,10-11,22H2,2-8H3
InChIKeyQMFXCGVWFIYDIX-UHFFFAOYSA-N
MW638.70 g/mol
LogP8.42
Rot. Bonds13

About [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate

[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate (PubChem CID 163903912) has the molecular formula C36H40F2O8 and a molecular weight of 638.70 g/mol. Its IUPAC name is [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate.

Molecular Properties

Compound Name[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate
PubChem CID163903912
Molecular FormulaC36H40F2O8
Molecular Weight638.70 g/mol
Exact Mass638.27
IUPAC Name[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate
SMILESC=CC(=O)OC(C)(CC)CC(C)(CC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(C)(C)C)cc3F)cc2)c(F)c1
InChIInChI=1S/C36H40F2O8/c1-9-31(39)46-36(8,11-3)22-35(7,10-2)45-26-17-19-28(30(38)21-26)33(41)43-24-14-12-23(13-15-24)42-32(40)27-18-16-25(20-29(27)37)44-34(4,5)6/h9,12-21H,1,10-11,22H2,2-8H3
InChIKeyQMFXCGVWFIYDIX-UHFFFAOYSA-N
XLogP8.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate with MolForge

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Related Compounds

[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate
CID 89134626
[4-(4-ethenylphenyl)phenyl] 4-ethenyl-2-fluorobenzoate
CID 118155619
[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
CID 166647990
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 158166257
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
3-methylhexan-3-yl prop-2-enoate
CID 87498844
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
CID 139854403
2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 67540721

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate?
The IUPAC name of [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate (CID 163903912) is [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate.
What is the SMILES notation for [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate?
The canonical SMILES for [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate is C=CC(=O)OC(C)(CC)CC(C)(CC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(C)(C)C)cc3F)cc2)c(F)c1.
What is the InChIKey of [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate?
The InChIKey is QMFXCGVWFIYDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2O8/c1-9-31(39)46-36(8,11-3)22-35(7,10-2)45-26-17-19-28(30(38)21-26)33(41)43-24-14-12-23(13-15-24)42-32(40)27-18-16-25(20-29(27)37)44-34(4,5)6/h9,12-21H,1,10-11,22H2,2-8H3.
What are the key properties of [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate?
[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate has a molecular weight of 638.70 g/mol, XLogP of 8.42, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate is sourced from PubChem (CID 163903912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).