[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate

C41H40F3NO11 — CID 58309203

IUPAC[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCC)cn3)c(C(=O)OCc3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C41H40F3NO11/c1-3-5-6-7-8-22-51-33-18-20-35(45-26-33)40(49)55-36-21-19-32(25-34(36)39(48)53-27-28-10-14-31(15-11-28)56-41(42,43)44)54-38(47)29-12-16-30(17-13-29)50-23-9-24-52-37(46)4-2/h4,10-21,25-26H,2-3,5-9,22-24,27H2,1H3
InChIKeyDNKTWHVTFRYPOB-UHFFFAOYSA-N
MW779.76 g/mol
LogP8.62
Rot. Bonds21

About [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate (PubChem CID 58309203) has the molecular formula C41H40F3NO11 and a molecular weight of 779.76 g/mol. Its IUPAC name is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate
PubChem CID58309203
Molecular FormulaC41H40F3NO11
Molecular Weight779.76 g/mol
Exact Mass779.26
IUPAC Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCC)cn3)c(C(=O)OCc3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C41H40F3NO11/c1-3-5-6-7-8-22-51-33-18-20-35(45-26-33)40(49)55-36-21-19-32(25-34(36)39(48)53-27-28-10-14-31(15-11-28)56-41(42,43)44)54-38(47)29-12-16-30(17-13-29)50-23-9-24-52-37(46)4-2/h4,10-21,25-26H,2-3,5-9,22-24,27H2,1H3
InChIKeyDNKTWHVTFRYPOB-UHFFFAOYSA-N
XLogP8.62
TPSA145.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate?
The IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate (CID 58309203) is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate.
What is the SMILES notation for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate?
The canonical SMILES for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCC)cn3)c(C(=O)OCc3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate?
The InChIKey is DNKTWHVTFRYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3NO11/c1-3-5-6-7-8-22-51-33-18-20-35(45-26-33)40(49)55-36-21-19-32(25-34(36)39(48)53-27-28-10-14-31(15-11-28)56-41(42,43)44)54-38(47)29-12-16-30(17-13-29)50-23-9-24-52-37(46)4-2/h4,10-21,25-26H,2-3,5-9,22-24,27H2,1H3.
What are the key properties of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate?
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate has a molecular weight of 779.76 g/mol, XLogP of 8.62, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate is sourced from PubChem (CID 58309203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).